(1R,5S,6R)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase编号: 506253
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C17H23N3O2/c21-17(22)15-13-9-20(10-14(13)15)8-11-6-18-16(19-7-11)12-4-2-1-3-5-12/h6-7,12-15H,1-5,8-10H2,(H,21,22)/t13-,14+,15+
• InChIKey: WVLFNNCVQWDMQJ-FICVDOATSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.133057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9555162
• LogD (pH = 7.4): -1.0017155
• Log P: -0.9559219
• 摩尔折射率: 83.4125 cm^3
• 极化性: 32.25878 Å^3
• 极化表面积: 66.32 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -4.17
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4