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

• ChemBase编号: 685678
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)C
• InChI: InChI=1S/C19H23N3O3S/c1-12-6-4-5-7-13(12)14-8-22(9-15(14)19(24)25)18(23)16-11-26-17(20-16)10-21(2)3/h4-7,11,14-15H,8-10H2,1-3H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: MSZVOCVDELYVDO-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9080296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.114954434
• LogD (pH = 7.4): -1.0321683
• Log P: -0.087000884
• 摩尔折射率: 100.8706 cm^3
• 极化性: 38.38636 Å^3
• 极化表面积: 73.74 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: 1.26
• LOG S: -3.0
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5