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

• ChemBase编号: 703521
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1nc([nH]c1)CCCC)C(=O)O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H25N3O2/c1-2-3-4-15-17-7-12(18-15)8-19-9-13(11-5-6-11)14(10-19)16(20)21/h7,11,13-14H,2-6,8-10H2,1H3,(H,17,18)(H,20,21)/t13-,14+/m0/s1
• InChIKey: ZZLBQQZAGXTFQQ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2814255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7311743
• LogD (pH = 7.4): -0.7084076
• Log P: -0.69967276
• 摩尔折射率: 80.7488 cm^3
• 极化性: 31.588833 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: 1.27
• LOG S: -4.48
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7