(1R,2S)-2-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-N-methylcyclohexane-1-carboxamide

• ChemBase编号: 747096
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NC)CCCC1)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O2/c1-22-19(25)17-5-2-3-6-18(17)20(26)24-12-4-11-23(13-14-24)16-9-7-15(21)8-10-16/h7-10,17-18H,2-6,11-14H2,1H3,(H,22,25)/t17-,18+/m1/s1
• InChIKey: FIAAPZJNDDIQTO-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-2-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-N-methylcyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-2-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-N-methylcyclohexane-1-carboxamide
• 别名: (1R*,2S*)-2-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]carbonyl}-N-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.873607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0872047
• LogD (pH = 7.4): 2.1106384
• Log P: 2.1109455
• 摩尔折射率: 100.0507 cm^3
• 极化性: 37.889416 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.22
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3