(3S,4R)-1-(5-ethylthiophene-3-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 828842
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: N1(C(=O)c2cc(sc2)CC)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: CCc1scc(c1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C19H21NO4S/c1-3-13-8-12(11-25-13)18(21)20-9-15(16(10-20)19(22)23)14-6-4-5-7-17(14)24-2/h4-8,11,15-16H,3,9-10H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: DJPMBYZQVHZBMR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(5-ethylthiophene-3-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(5-ethylthiophene-3-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(5-ethyl-3-thienyl)carbonyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.397493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.133767
• LogD (pH = 7.4): 0.37773004
• Log P: 3.2676647
• 摩尔折射率: 96.2726 cm^3
• 极化性: 36.570587 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: 2.95
• LOG S: -4.34
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5