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

• ChemBase编号: 567976
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)Cc1nc([nH]c1)CCCC)C(=O)O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O4/c1-2-3-4-19-21-8-14(22-19)9-23-10-15(16(11-23)20(24)25)13-5-6-17-18(7-13)27-12-26-17/h5-8,15-16H,2-4,9-12H2,1H3,(H,21,22)(H,24,25)/t15-,16+/m0/s1
• InChIKey: IVJYYVDSZDWHQU-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 1.93
• LOG S: -5.63
• 极化表面积: 87.68 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 2.8641784
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.1908801
• LogD (pH = 7.4): -0.19665223
• Log P: -0.16250506
• 摩尔折射率: 99.2633 cm^3
• 极化性: 38.866657 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 7