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

• ChemBase编号: 404206
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCOC)CC2)cn(c(=O)cc1)C
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C18H25N3O4/c1-19-12-14(4-5-15(19)22)16(23)21-9-7-18(13-21)6-3-8-20(17(18)24)10-11-25-2/h4-5,12H,3,6-11,13H2,1-2H3
• InChIKey: BSUALEJEFGMHPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-(1-methyl-6-oxopyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7790668
• LogD (pH = 7.4): -0.77906513
• Log P: -0.77906513
• 摩尔折射率: 94.2132 cm^3
• 极化性: 35.584938 Å^3
• 极化表面积: 70.16 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: 0
• Log P: -1.05
• LOG S: -2.15
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 4