1-methyl-4-(pyridine-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 719026
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N1(C(=O)c2ccncc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1ccncc1
• InChI: InChI=1S/C16H22N4O2/c1-19-10-11-20(15(22)13-3-7-17-8-4-13)12-16(19)5-2-14(21)18-9-6-16/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,18,21)
• InChIKey: OWVPSEJGXSTRJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(pyridine-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(pyridine-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-isonicotinoyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.187175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0529854
• LogD (pH = 7.4): -1.3283361
• Log P: -0.8069533
• 摩尔折射率: 83.5371 cm^3
• 极化性: 31.971851 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.61
• LOG S: -1.34
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 1