[1-(1-Benzyl-3-Hydroxy-2-Oxo-Propylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester
Thuốc Gốc
Small Molecule
CTHH: C27H28N2O5
PTK: 460.5216
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
460.5216
Monoisotopic mass
460.199822016
InChI
InChI=1S/C27H28N2O5/c30-18-25(31)23(16-20-10-4-1-5-11-20)28-26(32)24(17-21-12-6-2-7-13-21)29-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24,30H,16-19H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1
InChI Key
InChIKey=OACUXIVGLLCILS-ZEQRLZLVSA-N
IUPAC Name
benzyl N-[(1S)-1-{[(2S)-4-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamoyl}-2-phenylethyl]carbamate
Traditional IUPAC Name
benzyl N-[(1S)-1-{[(2S)-4-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamoyl}-2-phenylethyl]carbamate
SMILES
[H][C@@](CC1=CC=CC=C1)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(=O)CO
Độ hòa tan
1.55e-03 g/l
logP
3.87
logS
-5.5
pKa (strongest acidic)
12.54
pKa (Strongest Basic)
-3.3
PSA
104.73 Å2
Refractivity
127.97 m3·mol-1
Polarizability
48.92 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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