6-methyl-4-{8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 338414
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1(C(=O)N2CC3(CC2)CCN(CC3)C)cc(=O)[nH]c(c1)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C16H23N3O2/c1-12-9-13(10-14(20)17-12)15(21)19-8-5-16(11-19)3-6-18(2)7-4-16/h9-10H,3-8,11H2,1-2H3,(H,17,20)
• InChIKey: RALHYWGKCWODEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-{8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-4-{8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl}-1H-pyridin-2-one
• 别名: 6-methyl-4-[(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.97387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.5928087
• LogD (pH = 7.4): -2.0890315
• Log P: -0.41332856
• 摩尔折射率: 84.4148 cm^3
• 极化性: 31.476702 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.22
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1