(3S,4R)-1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 715468
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1n(cnc1)C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)Cc1cncn1C1CCCCC1
• InChI: InChI=1S/C22H29N3O2/c1-16-7-5-6-10-19(16)20-13-24(14-21(20)22(26)27)12-18-11-23-15-25(18)17-8-3-2-4-9-17/h5-7,10-11,15,17,20-21H,2-4,8-9,12-14H2,1H3,(H,26,27)/t20-,21+/m0/s1
• InChIKey: ZXBLPRBKDUMUJF-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(3-cyclohexylimidazol-4-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4127076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62285286
• LogD (pH = 7.4): 0.84658587
• Log P: 0.84273
• 摩尔折射率: 106.5786 cm^3
• 极化性: 41.09345 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: 3.15
• LOG S: -6.64
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5