7-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 523727
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C17H23N3O4/c1-5-13-11(2)8-12(14(21)19(13)4)15(22)20-7-6-17(10-20)9-18(3)16(23)24-17/h8H,5-7,9-10H2,1-4H3
• InChIKey: AUYJLZICQHZSOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-(6-ethyl-1,5-dimethyl-2-oxopyridine-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0014217531
• LogD (pH = 7.4): 0.0014225713
• Log P: 0.0014225816
• 摩尔折射率: 89.6581 cm^3
• 极化性: 33.75343 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: 0.1
• LOG S: -3.03
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 2