(1R,5S,6R)-N-(1,2-oxazol-3-ylmethyl)-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 748167
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1nocc1)CN(C2)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cnc(nc1)c1ccccn1)NCc1nocc1
• InChI: InChI=1S/C20H20N6O2/c27-20(24-9-14-4-6-28-25-14)18-15-11-26(12-16(15)18)10-13-7-22-19(23-8-13)17-3-1-2-5-21-17/h1-8,15-16,18H,9-12H2,(H,24,27)/t15-,16+,18+
• InChIKey: VMMDMMBCWZRJOH-VQFNDLOPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-N-(1,2-oxazol-3-ylmethyl)-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-N-(1,2-oxazol-3-ylmethyl)-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N-(isoxazol-3-ylmethyl)-3-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.296394
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8433579
• LogD (pH = 7.4): -0.053962104
• Log P: 0.78411174
• 摩尔折射率: 112.7194 cm^3
• 极化性: 39.51892 Å^3
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.34
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6