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

• ChemBase编号: 399307
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C18H21N3O3S/c1-20(2)10-16-19-15(11-25-16)17(22)21-8-13(14(9-21)18(23)24)12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,23,24)/t13-,14+/m0/s1
• InChIKey: FFEQLWXBKPHSBQ-UONOGXRCSA-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-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8109708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.69490194
• LogD (pH = 7.4): -1.5857507
• Log P: -0.6630209
• 摩尔折射率: 95.8294 cm^3
• 极化性: 36.62735 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: 0.8
• LOG S: -2.5
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5