2-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 487490
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C19H27N3O4/c1-13-11-14(2)20-16(23)15(13)17(24)22-8-6-19(12-22)5-4-7-21(18(19)25)9-10-26-3/h11H,4-10,12H2,1-3H3,(H,20,23)
• InChIKey: OPMBNPWRWUWRKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.033956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4051199
• LogD (pH = 7.4): -0.40520737
• Log P: -0.405118
• 摩尔折射率: 99.4927 cm^3
• 极化性: 37.417732 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.96
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 4