(3S,4R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 531111
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cnccc2)C(=O)O)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C18H20N2O3S/c1-3-13-11(2)24-10-16(13)17(21)20-8-14(15(9-20)18(22)23)12-5-4-6-19-7-12/h4-7,10,14-15H,3,8-9H2,1-2H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: FKCWKDIOXLOPNQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.357046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6642604
• LogD (pH = 7.4): -0.029770171
• Log P: 1.9477386
• 摩尔折射率: 92.7707 cm^3
• 极化性: 34.913456 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.12
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4