(3S,4R)-1-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 417012
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CSc1nc(n[nH]1)CC)c1ccccc1)C(=O)O
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C17H20N4O3S/c1-2-14-18-17(20-19-14)25-10-15(22)21-8-12(13(9-21)16(23)24)11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3,(H,23,24)(H,18,19,20)/t12-,13+/m0/s1
• InChIKey: IPSXCSFKQPHQJK-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7627451
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.58657485
• LogD (pH = 7.4): -1.0416957
• Log P: 2.3274627
• 摩尔折射率: 96.4443 cm^3
• 极化性: 36.454105 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.73
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 6