(3S,4R)-4-(3-methoxyphenyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 386249
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1c(ncs1)C)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1scnc1C
• InChI: InChI=1S/C19H22N2O4S/c1-12-17(26-11-20-12)6-7-18(22)21-9-15(16(10-21)19(23)24)13-4-3-5-14(8-13)25-2/h3-5,8,11,15-16H,6-7,9-10H2,1-2H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: MCUNVQJCLNNMLY-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.327157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52785474
• LogD (pH = 7.4): -1.2116704
• Log P: 1.6298636
• 摩尔折射率: 97.9769 cm^3
• 极化性: 37.753426 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.67
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 6