(3S,4S)-4-cyclopropyl-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 593916
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1ncnn1CC)C(=O)O
• Canonical SMILES: CCn1ncnc1CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C13H20N4O2/c1-2-17-12(14-8-15-17)7-16-5-10(9-3-4-9)11(6-16)13(18)19/h8-11H,2-7H2,1H3,(H,18,19)/t10-,11+/m0/s1
• InChIKey: ORCGYCWPBCHQFS-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1716166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2151823
• LogD (pH = 7.4): -2.296364
• Log P: -2.2166266
• 摩尔折射率: 82.1997 cm^3
• 极化性: 27.053122 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -3.87
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5