N-(pyridin-3-ylmethyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

• ChemBase编号: 543521
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c12c(n(c(c1CC(=O)NCc1cnccc1)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1cccnc1
• InChI: InChI=1S/C22H29N3O2/c1-5-9-25-15(2)17(21-18(25)11-22(3,4)12-19(21)26)10-20(27)24-14-16-7-6-8-23-13-16/h6-8,13H,5,9-12,14H2,1-4H3,(H,24,27)
• InChIKey: OSJFCLWFOKNWET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-(3-pyridinylmethyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.391492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5034797
• LogD (pH = 7.4): 2.575005
• Log P: 2.5760188
• 摩尔折射率: 107.9419 cm^3
• 极化性: 41.039577 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.35
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4