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

• ChemBase编号: 534534
• 分子式: C20H23NO4S
• 平均质量: 373.46592
• 单一同位素质量: 373.13477922
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc(OC)ccc2)C(=O)O)c(c(sc1)C)CC
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1csc(c1CC)C
• InChI: InChI=1S/C20H23NO4S/c1-4-15-12(2)26-11-18(15)19(22)21-9-16(17(10-21)20(23)24)13-6-5-7-14(8-13)25-3/h5-8,11,16-17H,4,9-10H2,1-3H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: KIBQNFFBGSLILX-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.6630034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8859563
• LogD (pH = 7.4): 1.1082232
• Log P: 3.781086
• 摩尔折射率: 101.3908 cm^3
• 极化性: 38.32244 Å^3
• 极化表面积: 66.84 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: 3.41
• LOG S: -4.83
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5