(3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 593052
• 分子式: C14H19NO3S
• 平均质量: 281.37056
• 单一同位素质量: 281.10856447
• SMILES: N1(C(=O)c2cc(sc2)C)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: Cc1scc(c1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C14H19NO3S/c1-8(2)11-5-15(6-12(11)14(17)18)13(16)10-4-9(3)19-7-10/h4,7-8,11-12H,5-6H2,1-3H3,(H,17,18)/t11-,12+/m0/s1
• InChIKey: PBEYHFXCWQFUBL-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-(5-methylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-[(5-methyl-3-thienyl)carbonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.699524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.715057
• LogD (pH = 7.4): -0.062752254
• Log P: 2.578551
• 摩尔折射率: 74.34 cm^3
• 极化性: 28.162899 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: 1.98
• LOG S: -2.94
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3