(3S,4S)-4-cyclopropyl-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 848625
• 分子式: C15H19NO3S
• 平均质量: 293.38126
• 单一同位素质量: 293.10856447
• SMILES: N1(C(=O)c2sc(c(c2)C)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(c1sc(c(c1)C)C)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H19NO3S/c1-8-5-13(20-9(8)2)14(17)16-6-11(10-3-4-10)12(7-16)15(18)19/h5,10-12H,3-4,6-7H2,1-2H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: HPUYSHGPXOYLBU-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(4,5-dimethyl-2-thienyl)carbonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.7236505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9178977
• LogD (pH = 7.4): 0.14041966
• Log P: 2.760686
• 摩尔折射率: 77.3631 cm^3
• 极化性: 29.204557 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.16
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3