1-methyl-4-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 704680
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(=O)Cn2c(=O)cccc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C17H24N4O3/c1-19-10-11-21(13-17(19)6-5-14(22)18-8-7-17)16(24)12-20-9-3-2-4-15(20)23/h2-4,9H,5-8,10-13H2,1H3,(H,18,22)
• InChIKey: JKWMRQPAJYTQLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[2-(2-oxopyridin-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(2-oxo-1(2H)-pyridinyl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.424339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.943854
• LogD (pH = 7.4): -2.1827595
• Log P: -1.5015883
• 摩尔折射率: 91.4064 cm^3
• 极化性: 34.557667 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.32
• LOG S: -1.81
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 2