(1R,5S,6R)-3-cyclopentyl-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 537177
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1ncc(nc1)C)CN(C2)C1CCCC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)C1CCCC1)NCc1ncc(nc1)C
• InChI: InChI=1S/C17H24N4O/c1-11-6-19-12(7-18-11)8-20-17(22)16-14-9-21(10-15(14)16)13-4-2-3-5-13/h6-7,13-16H,2-5,8-10H2,1H3,(H,20,22)/t14-,15+,16+
• InChIKey: VVIOBDLMCVQRCW-ZSHCYNCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.015559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5821018
• LogD (pH = 7.4): -3.282448
• Log P: -0.08623183
• 摩尔折射率: 83.8092 cm^3
• 极化性: 32.94623 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.77
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4