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

• ChemBase编号: 412235
• 分子式: C27H29FN4O3
• 平均质量: 476.5425632
• 单一同位素质量: 476.22236903
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)c2c(F)cccc2)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)Cn1ncc(c1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C27H29FN4O3/c28-23-12-6-4-10-21(23)26(34)30-20-16-29-31(17-20)18-25(33)32-15-14-27(35,19-8-2-1-3-9-19)22-11-5-7-13-24(22)32/h1-4,6,8-10,12,16-17,22,24,35H,5,7,11,13-15,18H2,(H,30,34)/t22-,24-,27+/m0/s1
• InChIKey: GHHQFRXNGODXRR-WFIHMLKPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.978787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1196337
• LogD (pH = 7.4): 3.1196494
• Log P: 3.1196506
• 摩尔折射率: 142.796 cm^3
• 极化性: 49.64159 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.32
• LOG S: -6.42
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5