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

• ChemBase编号: 742082
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1nc([nH]c1)CC1CCCC1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C21H26FN3O2/c22-16-7-5-15(6-8-16)18-12-25(13-19(18)21(26)27)11-17-10-23-20(24-17)9-14-3-1-2-4-14/h5-8,10,14,18-19H,1-4,9,11-13H2,(H,23,24)(H,26,27)/t18-,19+/m0/s1
• InChIKey: USMVYENRVHVOAH-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1964464
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.568267
• LogD (pH = 7.4): 0.5771504
• Log P: 0.5944279
• 摩尔折射率: 101.0602 cm^3
• 极化性: 39.004204 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: 2.55
• LOG S: -6.16
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6