[1-(3-Hydroxy-2-Oxo-1-Phenethyl-Propylcarbamoyl)2-Phenyl-Ethyl]-Carbamic Acid Pyridin-4-Ylmethyl Est
Thuốc Gốc
Small Molecule
CTHH: C27H29N3O5
PTK: 475.5363
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
475.5363
Monoisotopic mass
475.210721053
InChI
InChI=1S/C27H29N3O5/c31-18-25(32)23(14-13-20-8-3-1-4-9-20)29-26(33)24(16-21-10-5-2-6-11-21)30-27(34)35-19-22-12-7-15-28-17-22/h1-12,15,17,23-24,31H,13-14,16,18-19H2,(H,29,33)(H,30,34)/t23-,24+/m0/s1
InChI Key
InChIKey=QCUBCTPTNWPFBC-BJKOFHAPSA-N
IUPAC Name
pyridin-3-ylmethyl N-[(1R)-1-{[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate
Traditional IUPAC Name
pyridin-3-ylmethyl N-[(1R)-1-{[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate
SMILES
OCC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)OCC1=CC=CN=C1
Độ hòa tan
4.92e-03 g/l
logP
3.1
logS
-5
pKa (strongest acidic)
12.42
pKa (Strongest Basic)
4.72
PSA
117.62 Å2
Refractivity
130.41 m3·mol-1
Polarizability
49.88 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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