(3S,4R)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 596261
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1c(ncs1)C)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)CCc1scnc1C
• InChI: InChI=1S/C19H22N2O3S/c1-12-5-3-4-6-14(12)15-9-21(10-16(15)19(23)24)18(22)8-7-17-13(2)20-11-25-17/h3-6,11,15-16H,7-10H2,1-2H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: FWMAOJVCGJYVHX-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.527653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3885506
• LogD (pH = 7.4): -0.38080385
• Log P: 2.4152222
• 摩尔折射率: 96.5549 cm^3
• 极化性: 36.97156 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.02
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5