1,4,6-trimethyl-3-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 709770
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CCC2(CC1)CCN(CCC2)C
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C20H31N3O2/c1-15-14-16(2)22(4)18(24)17(15)19(25)23-12-8-20(9-13-23)6-5-10-21(3)11-7-20/h14H,5-13H2,1-4H3
• InChIKey: ZBSCULFOWVPWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-3-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1,4,6-trimethyl-3-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}pyridin-2-one
• 别名: 1,4,6-trimethyl-3-[(9-methyl-3,9-diazaspiro[5.6]dodec-3-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4319022
• LogD (pH = 7.4): -1.6288761
• Log P: 1.0387293
• 摩尔折射率: 103.0246 cm^3
• 极化性: 38.838844 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.64
• LOG S: -3.12
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 1