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

• ChemBase编号: 716131
• 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)CSc1cc(OC)ccc1)c1ccncc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C19H20N2O4S/c1-25-14-3-2-4-15(9-14)26-12-18(22)21-10-16(17(11-21)19(23)24)13-5-7-20-8-6-13/h2-9,16-17H,10-12H2,1H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: HPTQAYZHHYYHGM-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.732203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21664137
• LogD (pH = 7.4): -1.7876695
• Log P: 0.3170672
• 摩尔折射率: 99.1645 cm^3
• 极化性: 38.490707 Å^3
• 极化表面积: 79.73 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.25
• 极化表面积: 79.73 Å^2