5-[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 643325
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N)cc3)CCC2)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: NC(=O)c1ccc(s1)C1CCCN1C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C18H21N3O3S/c1-9-15(10(2)20-16(9)11(3)22)18(24)21-8-4-5-12(21)13-6-7-14(25-13)17(19)23/h6-7,12,20H,4-5,8H2,1-3H3,(H2,19,23)
• InChIKey: YKKFKGOYKDOYCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: 5-{1-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.414911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6277523
• LogD (pH = 7.4): 1.6277494
• Log P: 1.6277524
• 摩尔折射率: 97.736 cm^3
• 极化性: 35.942814 Å^3
• 极化表面积: 96.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.04
• 极化表面积: 96.26 Å^2
• 可自由旋转的化学键: 4