(1R,5S,6S)-3-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 645384
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: n1(nc(cc1C)C)c1c(CN2C[C@@H]3[C@@H]([C@H]3C(=O)NC)C2)cc(cc1)F
• Canonical SMILES: CNC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C19H23FN4O/c1-11-6-12(2)24(22-11)17-5-4-14(20)7-13(17)8-23-9-15-16(10-23)18(15)19(25)21-3/h4-7,15-16,18H,8-10H2,1-3H3,(H,21,25)/t15-,16+,18+
• InChIKey: HOTKGQAQNLZJHA-VQFNDLOPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-3-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6S)-3-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.914572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4200298
• LogD (pH = 7.4): 0.3490494
• Log P: 1.3410211
• 摩尔折射率: 95.9598 cm^3
• 极化性: 36.59096 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.66
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4