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

• ChemBase编号: 554829
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1nc([nH]c1)CC1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C22H29N3O2/c1-15-6-2-5-9-18(15)19-13-25(14-20(19)22(26)27)12-17-11-23-21(24-17)10-16-7-3-4-8-16/h2,5-6,9,11,16,19-20H,3-4,7-8,10,12-14H2,1H3,(H,23,24)(H,26,27)/t19-,20+/m0/s1
• InChIKey: KMFFNRZHMAWYSO-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3969107
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.90942127
• LogD (pH = 7.4): 0.9368018
• Log P: 0.9445939
• 摩尔折射率: 105.885 cm^3
• 极化性: 41.096867 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -6.48
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6