Tìm theo
L-756,423
Thuốc Gốc
Small Molecule
CTHH: C39H48N4O5
PTK: 652.8222
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C39H48N4O5
Phân tử khối
652.8222
Monoisotopic mass
652.362470666
InChI
InChI=1S/C39H48N4O5/c1-39(2,3)41-38(47)33-25-42(24-31-21-28-14-8-10-16-35(28)48-31)17-18-43(33)23-30(44)20-29(19-26-11-5-4-6-12-26)37(46)40-36-32-15-9-7-13-27(32)22-34(36)45/h4-16,21,29-30,33-34,36,44-45H,17-20,22-25H2,1-3H3,(H,40,46)(H,41,47)/t29-,30-,33-,34+,36+/m0/s1
InChI Key
InChIKey=AOMZDQMIOCTPQP-ADGPBILTSA-N
IUPAC Name
(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4S)-4-benzyl-2-hydroxy-4-{[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butylpiperazine-2-carboxamide
Traditional IUPAC Name
(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4S)-4-benzyl-2-hydroxy-4-{[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butylpiperazine-2-carboxamide
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC3=C(O2)C=CC=C3)CCN1C[C@@H](O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12
Độ hòa tan
3.09e-02 g/l
logP
4.11
logS
-4.3
pKa (strongest acidic)
13.19
pKa (Strongest Basic)
7.88
PSA
118.28 Å2
Refractivity
186.77 m3·mol-1
Polarizability
72.74 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
1
Number of Rings
6
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02009
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936285
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508445
ChemSpider
http://www.chemspider.com/Chemical-Structure.4167.html
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