(3S,4R)-4-(2-methylphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 825627
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(C)cccc2)C(=O)O)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H22N2O3S/c1-3-6-17-20-16(11-25-17)18(22)21-9-14(15(10-21)19(23)24)13-8-5-4-7-12(13)2/h4-5,7-8,11,14-15H,3,6,9-10H2,1-2H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: NUYZVISUKMDOSL-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3195634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1743534
• LogD (pH = 7.4): 0.43196794
• Log P: 3.3806982
• 摩尔折射率: 96.6695 cm^3
• 极化性: 36.777565 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: 2.33
• LOG S: -3.8
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5