(3S,4R)-4-(2-methoxyphenyl)-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 711756
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(OC)cccc2)C(=O)O)c(nc(s1)NC)C
• Canonical SMILES: CNc1sc(c(n1)C)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C18H21N3O4S/c1-10-15(26-18(19-2)20-10)16(22)21-8-12(13(9-21)17(23)24)11-6-4-5-7-14(11)25-3/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)(H,23,24)/t12-,13+/m0/s1
• InChIKey: KFUROIMPOLUKII-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.240571
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.1872223
• LogD (pH = 7.4): -1.5352262
• Log P: 1.4764237
• 摩尔折射率: 98.8376 cm^3
• 极化性: 36.886757 Å^3
• 极化表面积: 91.76 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: 2
• Log P: 0.66
• LOG S: -2.5
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5