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

• ChemBase编号: 472927
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1nc([nH]c1)CCCC)C(=O)O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C20H27N3O2/c1-3-4-9-19-21-10-15(22-19)11-23-12-17(18(13-23)20(24)25)16-8-6-5-7-14(16)2/h5-8,10,17-18H,3-4,9,11-13H2,1-2H3,(H,21,22)(H,24,25)/t17-,18+/m0/s1
• InChIKey: KQMNKBCNCDBAQB-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3996453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.64053935
• LogD (pH = 7.4): 0.67034024
• Log P: 0.6780524
• 摩尔折射率: 98.5376 cm^3
• 极化性: 38.142143 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -5.92
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7