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

• ChemBase编号: 600013
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1sc(nc1)c1c(C)cccc1
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1cnc(s1)c1ccccc1C)N(C)C
• InChI: InChI=1S/C18H23N3O2S/c1-12-6-4-5-7-15(12)17-19-9-14(24-17)11-21-10-13(20(2)3)8-16(21)18(22)23/h4-7,9,13,16H,8,10-11H2,1-3H3,(H,22,23)/t13-,16+/m1/s1
• InChIKey: QYIXZGPCVPKAKX-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.5918655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12730958
• LogD (pH = 7.4): 0.16871212
• Log P: 0.16940472
• 摩尔折射率: 106.1516 cm^3
• 极化性: 37.70765 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -6.09
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5