N-(1-{2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-phenoxyacetamide

• ChemBase编号: 504334
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)COc2ccccc2)[C@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CC[C@@]([C@@H]2[C@H]1CCCC2)(O)c1ccccc1)COc1ccccc1
• InChI: InChI=1S/C28H32N4O4/c33-26(20-36-23-11-5-2-6-12-23)30-22-17-29-31(18-22)19-27(34)32-16-15-28(35,21-9-3-1-4-10-21)24-13-7-8-14-25(24)32/h1-6,9-12,17-18,24-25,35H,7-8,13-16,19-20H2,(H,30,33)/t24-,25+,28+/m0/s1
• InChIKey: RTYKFISQVACHMS-BXTSTYNKSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-phenoxyacetamide
• IUPAC传统名: N-(1-{2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-2-oxoethyl}pyrazol-4-yl)-2-phenoxyacetamide
• 别名: N-(1-{2-[(4S*,4aS*,8aR*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.101996
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6396596
• LogD (pH = 7.4): 2.6395955
• Log P: 2.6396778
• 摩尔折射率: 147.8712 cm^3
• 极化性: 52.512012 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.59
• LOG S: -6.25
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7