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

• ChemBase编号: 841179
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1n(cnn1)CC)c1cnccc1)C(=O)O
• Canonical SMILES: CCn1cnnc1CN1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C15H19N5O2/c1-2-20-10-17-18-14(20)9-19-7-12(13(8-19)15(21)22)11-4-3-5-16-6-11/h3-6,10,12-13H,2,7-9H2,1H3,(H,21,22)/t12-,13+/m0/s1
• InChIKey: CXOJIUZKZGTOTC-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8860288
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.159175
• LogD (pH = 7.4): -3.317091
• Log P: -3.1611211
• 摩尔折射率: 82.7806 cm^3
• 极化性: 30.948448 Å^3
• 极化表面积: 84.14 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: 6
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.6
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5