(3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 436390
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1ncc[nH]1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)Cc1ncc[nH]1
• InChI: InChI=1S/C16H19N3O2/c1-11-4-2-3-5-12(11)13-8-19(9-14(13)16(20)21)10-15-17-6-7-18-15/h2-7,13-14H,8-10H2,1H3,(H,17,18)(H,20,21)/t13-,14+/m0/s1
• InChIKey: ZVKBSGYOKSWZMF-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.355462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.97507256
• LogD (pH = 7.4): -1.0111601
• Log P: -0.96925586
• 摩尔折射率: 80.1172 cm^3
• 极化性: 30.856789 Å^3
• 极化表面积: 69.22 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: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -4.89
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4