(3S,4R)-4-(2-methoxyphenyl)-1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 506838
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CSc1n(cnn1)C)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CSc1nncn1C
• InChI: InChI=1S/C17H20N4O4S/c1-20-10-18-19-17(20)26-9-15(22)21-7-12(13(8-21)16(23)24)11-5-3-4-6-14(11)25-2/h3-6,10,12-13H,7-9H2,1-2H3,(H,23,24)/t12-,13+/m0/s1
• InChIKey: LJEWACFDZITYTO-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.658453
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4890397
• LogD (pH = 7.4): -2.9637241
• Log P: 0.2334473
• 摩尔折射率: 98.8624 cm^3
• 极化性: 37.177567 Å^3
• 极化表面积: 97.55 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: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.21
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6