(3S,4R)-1-[2-(5-acetylthiophen-3-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 643943
• 分子式: C18H18N2O4S
• 平均质量: 358.41152
• 单一同位素质量: 358.09872807
• SMILES: N1(C[C@H]([C@@H](C1)c1ccncc1)C(=O)O)C(=O)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H18N2O4S/c1-11(21)16-6-12(10-25-16)7-17(22)20-8-14(15(9-20)18(23)24)13-2-4-19-5-3-13/h2-6,10,14-15H,7-9H2,1H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: FZUXCJTWEJTCOU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(5-acetylthiophen-3-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(5-acetylthiophen-3-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(5-acetyl-3-thienyl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1112146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5191933
• LogD (pH = 7.4): -2.1545951
• Log P: -0.23125426
• 摩尔折射率: 92.3105 cm^3
• 极化性: 35.38168 Å^3
• 极化表面积: 87.57 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: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -0.92
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 5