(3S,4S)-4-cyclopropyl-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 391322
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)CCCn1c(ncc1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)CCCn1ccnc1C
• InChI: InChI=1S/C15H23N3O2/c1-11-16-5-8-18(11)7-2-6-17-9-13(12-3-4-12)14(10-17)15(19)20/h5,8,12-14H,2-4,6-7,9-10H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: SRQFCEVZBKCFNA-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3440452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9694068
• LogD (pH = 7.4): -2.145067
• Log P: -2.0398843
• 摩尔折射率: 76.6806 cm^3
• 极化性: 29.675375 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -4.11
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6