(3S,4S)-4-cyclopropyl-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 387528
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1n(C2CC2)cnc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1cncn1C1CC1
• InChI: InChI=1S/C15H21N3O2/c19-15(20)14-8-17(7-13(14)10-1-2-10)6-12-5-16-9-18(12)11-3-4-11/h5,9-11,13-14H,1-4,6-8H2,(H,19,20)/t13-,14+/m0/s1
• InChIKey: NHXYLNMXBHFNNU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[(3-cyclopropylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3979797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.065376
• LogD (pH = 7.4): -1.8661009
• Log P: -1.8688273
• 摩尔折射率: 74.9868 cm^3
• 极化性: 29.026606 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: 0.2
• LOG S: -3.45
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5