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

• ChemBase编号: 773312
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1nc([nH]c1)CCCC)c1ccccc1)C(=O)O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-2-3-9-18-20-10-15(21-18)11-22-12-16(17(13-22)19(23)24)14-7-5-4-6-8-14/h4-8,10,16-17H,2-3,9,11-13H2,1H3,(H,20,21)(H,23,24)/t16-,17+/m0/s1
• InChIKey: CYINQYCEMWMOOQ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3227613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13425748
• LogD (pH = 7.4): 0.1590972
• Log P: 0.16861504
• 摩尔折射率: 93.4964 cm^3
• 极化性: 36.377625 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: 2.07
• LOG S: -5.42
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7