(3S,4R)-1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 332273
• 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)Cc1n(cnc1)C1CCCCC1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1cncn1C1CCCCC1
• InChI: InChI=1S/C21H26FN3O2/c22-16-8-6-15(7-9-16)19-12-24(13-20(19)21(26)27)11-18-10-23-14-25(18)17-4-2-1-3-5-17/h6-10,14,17,19-20H,1-5,11-13H2,(H,26,27)/t19-,20+/m0/s1
• InChIKey: RKDOVWLIRGKQGV-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(3-cyclohexylimidazol-4-yl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2730753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29865766
• LogD (pH = 7.4): 0.5241057
• Log P: 0.5241833
• 摩尔折射率: 101.7538 cm^3
• 极化性: 39.00087 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -6.32
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5