(3S,4R)-4-(3-methoxyphenyl)-1-[2-(pyridin-4-ylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 491184
• 分子式: C19H20N2O4S
• 平均质量: 372.4381
• 单一同位素质量: 372.11437813
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CSc1ccncc1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CSc1ccncc1
• InChI: InChI=1S/C19H20N2O4S/c1-25-14-4-2-3-13(9-14)16-10-21(11-17(16)19(23)24)18(22)12-26-15-5-7-20-8-6-15/h2-9,16-17H,10-12H2,1H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: SUBJWNVVSZCICX-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methoxyphenyl)-1-[2-(pyridin-4-ylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-methoxyphenyl)-1-[2-(pyridin-4-ylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-methoxyphenyl)-1-[(pyridin-4-ylthio)acetyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8001683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19654298
• LogD (pH = 7.4): -1.7832637
• Log P: 0.3526853
• 摩尔折射率: 99.1645 cm^3
• 极化性: 38.491222 Å^3
• 极化表面积: 79.73 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: 1
• Log P: 1.83
• LOG S: -3.48
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 6