(3S,4R)-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 558560
• 分子式: C17H18N2O4S
• 平均质量: 346.40082
• 单一同位素质量: 346.09872807
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccccc2)C(=O)O)c(nc(s1)OC)C
• Canonical SMILES: COc1sc(c(n1)C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C17H18N2O4S/c1-10-14(24-17(18-10)23-2)15(20)19-8-12(13(9-19)16(21)22)11-6-4-3-5-7-11/h3-7,12-13H,8-9H2,1-2H3,(H,21,22)/t12-,13+/m0/s1
• InChIKey: XHANSWNULYLYFR-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.020936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.514248
• LogD (pH = 7.4): -1.1432962
• Log P: 2.0036457
• 摩尔折射率: 88.6438 cm^3
• 极化性: 33.91986 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.9
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4