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

• ChemBase编号: 549378
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c1(nc(nn1C)C)CN1C[C@H]([C@H](C2CC2)C1)C(=O)O
• Canonical SMILES: Cc1nc(n(n1)C)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C13H20N4O2/c1-8-14-12(16(2)15-8)7-17-5-10(9-3-4-9)11(6-17)13(18)19/h9-11H,3-7H2,1-2H3,(H,18,19)/t10-,11+/m0/s1
• InChIKey: YTLIBKKWNPCQAT-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.17752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2029772
• LogD (pH = 7.4): -2.27653
• Log P: -2.2042017
• 摩尔折射率: 82.0755 cm^3
• 极化性: 26.97694 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -3.64
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4