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

• ChemBase编号: 648998
• 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)CSc1nc(n[nH]1)C)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C17H20N4O4S/c1-10-18-17(20-19-10)26-9-15(22)21-7-13(14(8-21)16(23)24)11-4-3-5-12(6-11)25-2/h3-6,13-14H,7-9H2,1-2H3,(H,23,24)(H,18,19,20)/t13-,14+/m0/s1
• InChIKey: SUCMVXFPYCFWKD-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6488454
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.369173
• LogD (pH = 7.4): -1.930015
• Log P: 1.4824085
• 摩尔折射率: 98.2806 cm^3
• 极化性: 37.167706 Å^3
• 极化表面积: 108.41 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: 2
• Log P: 1.61
• LOG S: -3.32
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 6