(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 848206
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(nc1)C1CCCCC1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C21H26N4O2/c26-21(27)19-14-25(13-18(19)17-7-4-8-22-11-17)12-15-9-23-20(24-10-15)16-5-2-1-3-6-16/h4,7-11,16,18-19H,1-3,5-6,12-14H2,(H,26,27)/t18-,19+/m0/s1
• InChIKey: BOOHTAOPQCQGRN-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5969381
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.38245898
• LogD (pH = 7.4): -0.3989551
• Log P: -0.37942746
• 摩尔折射率: 103.1282 cm^3
• 极化性: 39.83166 Å^3
• 极化表面积: 79.21 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: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.8
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5