(3S,4R)-4-(2-methylphenyl)-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 582635
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1cncnc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)Cc1cncnc1
• InChI: InChI=1S/C17H19N3O2/c1-12-4-2-3-5-14(12)15-9-20(10-16(15)17(21)22)8-13-6-18-11-19-7-13/h2-7,11,15-16H,8-10H2,1H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: KCCQYLYLSVCACA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methylphenyl)-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methylphenyl)-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1303527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.94358814
• LogD (pH = 7.4): -0.949684
• Log P: -0.9427506
• 摩尔折射率: 84.4997 cm^3
• 极化性: 32.250217 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: 0.97
• LOG S: -4.27
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4