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

• ChemBase编号: 448142
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc(OC)ccc2)C(=O)O)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)OC
• InChI: InChI=1S/C19H22N2O4S/c1-3-5-17-20-16(11-26-17)18(22)21-9-14(15(10-21)19(23)24)12-6-4-7-13(8-12)25-2/h4,6-8,11,14-15H,3,5,9-10H2,1-2H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: JQNQIHOREAVHTP-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1172976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3122271
• LogD (pH = 7.4): -0.3784659
• Log P: 2.7096055
• 摩尔折射率: 98.0915 cm^3
• 极化性: 37.561382 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: 1.79
• LOG S: -3.46
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 6