(1R,5S,6S)-N-methyl-3-[(2-methylpyrimidin-5-yl)methyl]-N-(1H-pyrazol-5-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 763396
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1cnc(nc1)C)C(=O)N(Cc1[nH]ncc1)C
• Canonical SMILES: CN(C(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cnc(nc1)C)Cc1ccn[nH]1
• InChI: InChI=1S/C17H22N6O/c1-11-18-5-12(6-19-11)7-23-9-14-15(10-23)16(14)17(24)22(2)8-13-3-4-20-21-13/h3-6,14-16H,7-10H2,1-2H3,(H,20,21)/t14-,15+,16+
• InChIKey: NENRCOICYQPITQ-ZSHCYNCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.974404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7047083
• LogD (pH = 7.4): -0.9657433
• Log P: -0.41653717
• 摩尔折射率: 92.0034 cm^3
• 极化性: 34.56489 Å^3
• 极化表面积: 78.01 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: 1
• Log P: -1.82
• LOG S: -1.34
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5