(3S,4S)-1-[(5-acetylthiophen-3-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 418392
• 分子式: C15H19NO3S
• 平均质量: 293.38126
• 单一同位素质量: 293.10856447
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1cc(sc1)C(=O)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C15H19NO3S/c1-9(17)14-4-10(8-20-14)5-16-6-12(11-2-3-11)13(7-16)15(18)19/h4,8,11-13H,2-3,5-7H2,1H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: DVQCEKNAGLYQCG-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(5-acetylthiophen-3-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(5-acetylthiophen-3-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(5-acetyl-3-thienyl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.445663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.92302704
• LogD (pH = 7.4): -0.94875157
• Log P: -0.92168903
• 摩尔折射率: 77.3393 cm^3
• 极化性: 29.921589 Å^3
• 极化表面积: 57.61 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: 1.3
• LOG S: -4.52
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5