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

• ChemBase编号: 822537
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)c2cc(=O)[nH]c(c2)CC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc(CC)[nH]c(=O)c1
• InChI: InChI=1S/C19H27N3O4/c1-3-15-11-14(12-16(23)20-15)17(24)22-8-6-19(13-22)5-4-7-21(18(19)25)9-10-26-2/h11-12H,3-10,13H2,1-2H3,(H,20,23)
• InChIKey: CJQCPNNZNVEDQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.937921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27814913
• LogD (pH = 7.4): -0.27825758
• Log P: -0.27814606
• 摩尔折射率: 99.6596 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.91
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 5