8-(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 676170
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1CCC2(CC1)OC(=O)N(C2)C)C
• InChI: InChI=1S/C18H25N3O4/c1-5-21-13(3)10-12(2)14(16(21)23)15(22)20-8-6-18(7-9-20)11-19(4)17(24)25-18/h10H,5-9,11H2,1-4H3
• InChIKey: ZQKCKLBHCWJPQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.10433297
• LogD (pH = 7.4): -0.10433213
• Log P: -0.10433212
• 摩尔折射率: 94.7481 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.44
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 2