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

• ChemBase编号: 452804
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(nc(nn1C)C)CN1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: Cc1nc(n(n1)C)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C15H19N5O2/c1-10-17-14(19(2)18-10)9-20-7-11(12(8-20)15(21)22)13-5-3-4-6-16-13/h3-6,11-12H,7-9H2,1-2H3,(H,21,22)/t11-,12-/m1/s1
• InChIKey: VVQMDSKZRXFVFS-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1091504
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2904375
• LogD (pH = 7.4): -2.490315
• Log P: -2.2911234
• 摩尔折射率: 92.1913 cm^3
• 极化性: 30.863676 Å^3
• 极化表面积: 84.14 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: 6
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.36
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4