(1R,5S,6R)-3-[(2,2-dimethyloxan-4-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 675601
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1ncc(nc1)C)CN(C2)CC1CC(OCC1)(C)C
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)CC1CCOC(C1)(C)C)NCc1cnc(cn1)C
• InChI: InChI=1S/C20H30N4O2/c1-13-7-22-15(8-21-13)9-23-19(25)18-16-11-24(12-17(16)18)10-14-4-5-26-20(2,3)6-14/h7-8,14,16-18H,4-6,9-12H2,1-3H3,(H,23,25)/t14?,16-,17+,18+
• InChIKey: HGTHOUHJXHWWRY-ZNTGEFMVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-3-[(2,2-dimethyloxan-4-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-3-[(2,2-dimethyloxan-4-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-3-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.828229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7890058
• LogD (pH = 7.4): -2.9463658
• Log P: -0.32199517
• 摩尔折射率: 99.7465 cm^3
• 极化性: 39.16697 Å^3
• 极化表面积: 67.35 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: 0.06
• LOG S: -3.17
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5