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

• ChemBase编号: 697555
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(ncc(s1)CN1C[C@H]([C@H](c2c(OC)cccc2)C1)C(=O)O)N(C)C
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C18H23N3O3S/c1-20(2)18-19-8-12(25-18)9-21-10-14(15(11-21)17(22)23)13-6-4-5-7-16(13)24-3/h4-8,14-15H,9-11H2,1-3H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: PZUBLJFEJVNBEK-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4067285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.10815256
• LogD (pH = 7.4): -0.11303826
• Log P: -0.10638065
• 摩尔折射率: 98.1518 cm^3
• 极化性: 37.41558 Å^3
• 极化表面积: 65.9 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: 1.3
• LOG S: -5.02
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6