3,5,7-trimethyl-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-1H-indole-2-carboxamide

• ChemBase编号: 581694
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: O=C1CCC(N1)CN(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)C(C)C
• InChI: InChI=1S/C20H27N3O2/c1-11(2)23(10-15-6-7-17(24)21-15)20(25)19-14(5)16-9-12(3)8-13(4)18(16)22-19/h8-9,11,15,22H,6-7,10H2,1-5H3,(H,21,24)
• InChIKey: GRAJJETWYJQOCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-1H-indole-2-carboxamide
• IUPAC传统名: N-isopropyl-3,5,7-trimethyl-N-[(5-oxopyrrolidin-2-yl)methyl]-1H-indole-2-carboxamide
• 别名: N-isopropyl-3,5,7-trimethyl-N-[(5-oxopyrrolidin-2-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.929335
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9122813
• LogD (pH = 7.4): 2.9122813
• Log P: 2.9122813
• 摩尔折射率: 100.1439 cm^3
• 极化性: 38.87599 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.1
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4