(3S,4R)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 665786
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1cnc(nc1)SCC)C(=O)O
• Canonical SMILES: CCSc1ncc(cn1)CN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)OC
• InChI: InChI=1S/C19H23N3O3S/c1-3-26-19-20-8-13(9-21-19)10-22-11-16(17(12-22)18(23)24)14-5-4-6-15(7-14)25-2/h4-9,16-17H,3,10-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: FMSIEHKNFGYBFK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[2-(ethylthio)pyrimidin-5-yl]methyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.754063
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.052667815
• LogD (pH = 7.4): -0.09498976
• Log P: -0.053492315
• 摩尔折射率: 103.4244 cm^3
• 极化性: 39.770008 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.3
• LOG S: -5.96
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7