(3S,4R)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 344073
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1n(ccn1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)Cc1nccn1C
• InChI: InChI=1S/C17H21N3O2/c1-12-5-3-4-6-13(12)14-9-20(10-15(14)17(21)22)11-16-18-7-8-19(16)2/h3-8,14-15H,9-11H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: PSNJDWOWIUECBN-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3526428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79748815
• LogD (pH = 7.4): -0.8188912
• Log P: -0.7917681
• 摩尔折射率: 85.0139 cm^3
• 极化性: 32.616386 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 2.04
• LOG S: -5.2
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4