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

• ChemBase编号: 712961
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1nc([nH]c1)CC1CCCC1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C20H26N4O2/c25-20(26)18-13-24(12-17(18)15-5-7-21-8-6-15)11-16-10-22-19(23-16)9-14-3-1-2-4-14/h5-8,10,14,17-18H,1-4,9,11-13H2,(H,22,23)(H,25,26)/t17-,18+/m0/s1
• InChIKey: YUDCHQCYYURCPS-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9805512
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.80643314
• LogD (pH = 7.4): -0.7727112
• Log P: -0.7496719
• 摩尔折射率: 98.6869 cm^3
• 极化性: 38.436913 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -3.42
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6