Tìm theo
(3s)-Tetrahydrofuran-3-Yl (1r,2s)-3-[4-((1r)-2-{[(S)-Amino(Hydroxy)Methyl]Oxy}-2,3-Dihydro-1h-Inden-
Thuốc Gốc
Small Molecule
CTHH: C36H43N3O7
PTK: 629.7425
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C36H43N3O7
Phân tử khối
629.7425
Monoisotopic mass
629.310100745
InChI
InChI=1S/C36H43N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,26,28-32,34,38,40,42H,15-22,37H2,(H,39,43)/t26-,28-,29-,30-,31+,32?,34+,36+/m1/s1
InChI Key
InChIKey=BYWKHOXUUACYRY-CHRNOOLASA-N
IUPAC Name
(3R)-oxolan-3-yl N-[(2R,3R)-4-[(2S,4S)-4-[(2S)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxopyrrolidin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Traditional IUPAC Name
(3R)-oxolan-3-yl N-[(2R,3R)-4-[(2S,4S)-4-[(2S)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxopyrrolidin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILES
N[C@@H](O)O[C@H]1CC2=CC=CC=C2C1[C@H]1CN[C@](C[C@@H](O)[C@@H](CC2=CC=CC=C2)NC(=O)O[C@@H]2CCOC2)(CC2=CC=CC=C2)C1=O
Độ hòa tan
7.53e-03 g/l
logP
3.92
logS
-4.9
pKa (strongest acidic)
11.4
pKa (Strongest Basic)
7.69
PSA
152.37 Å2
Refractivity
171.92 m3·mol-1
Polarizability
68.05 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
8
H Bond Donor Count
5
Physiological Charge
2
Number of Rings
6
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB01824
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936230
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508270
ChemSpider
http://www.chemspider.com/Chemical-Structure.21239278.html
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