Tìm theo
Tl-3-093
Thuốc Gốc
Small Molecule
CTHH: C25H33N3O5
PTK: 455.5466
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C25H33N3O5
Phân tử khối
455.5466
Monoisotopic mass
455.242021181
InChI
InChI=1S/C25H33N3O5/c1-17(2)22(24(31)27-21(15-29)14-19-10-6-4-7-11-19)28-23(30)18(3)26-25(32)33-16-20-12-8-5-9-13-20/h4-13,17-18,21-22,29H,14-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21-,22-/m0/s1
InChI Key
InChIKey=QLOIOASGERKBSU-NYVOZVTQSA-N
IUPAC Name
benzyl N-[(1S)-1-{[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamate
Traditional IUPAC Name
benzyl N-[(1S)-1-{[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamate
SMILES
[H][C@@](CO)(CC1=CC=CC=C1)NC(=O)[C@@]([H])(NC(=O)[C@]([H])(C)NC(=O)OCC1=CC=CC=C1)C(C)C
Độ hòa tan
9.41e-03 g/l
logP
2.73
logS
-4.7
pKa (strongest acidic)
12.46
pKa (Strongest Basic)
-2.8
PSA
116.76 Å2
Refractivity
124.52 m3·mol-1
Polarizability
48.58 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
4
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB01891
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=444425
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508148
ChemSpider
http://www.chemspider.com/Chemical-Structure.392362.html
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