2-methyl-8-[2-(methylamino)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 778347
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1cc(ncc1)NC)CC2)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C16H22N4O2/c1-17-13-9-12(3-6-18-13)15(22)20-7-4-16(5-8-20)10-14(21)19(2)11-16/h3,6,9H,4-5,7-8,10-11H2,1-2H3,(H,17,18)
• InChIKey: XYOJVCQLLGRUQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[2-(methylamino)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-[2-(methylamino)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-[2-(methylamino)isonicotinoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.58
• 极化表面积: 65.54 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5284766
• LogD (pH = 7.4): -0.44047892
• Log P: -0.43922386
• 摩尔折射率: 85.8413 cm^3
• 极化性: 31.595037 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2