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

• ChemBase编号: 584280
• 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)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C20H26N4O2/c25-20(26)17-13-24(12-16(17)18-7-3-4-8-21-18)11-15-10-22-19(23-15)9-14-5-1-2-6-14/h3-4,7-8,10,14,16-17H,1-2,5-6,9,11-13H2,(H,22,23)(H,25,26)/t16-,17-/m1/s1
• InChIKey: CFOQHNQCJUUMBJ-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1719112
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.54734844
• LogD (pH = 7.4): -0.5619664
• Log P: -0.52163905
• 摩尔折射率: 98.212 cm^3
• 极化性: 38.4377 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