(1R,5S,6R)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 705313
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1c([nH]nc1C)C)CN(C2)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H26N4O/c1-12-4-6-15(7-5-12)9-24-10-17-18(11-24)19(17)20(25)21-8-16-13(2)22-23-14(16)3/h4-7,17-19H,8-11H2,1-3H3,(H,21,25)(H,22,23)/t17-,18+,19+
• InChIKey: BVMNBUBZVIMJSD-BWTSREIZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-methylbenzyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.904391
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.554455
• LogD (pH = 7.4): 0.036769334
• Log P: 1.654579
• 摩尔折射率: 100.7229 cm^3
• 极化性: 38.023064 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.98
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5