8-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 561686
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(C(=O)N2CCC3(OC(=O)NC3)CCC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C16H21N3O4/c1-2-18-8-4-12(10-13(18)20)14(21)19-7-3-5-16(6-9-19)11-17-15(22)23-16/h4,8,10H,2-3,5-7,9,11H2,1H3,(H,17,22)
• InChIKey: BNFBLDCWESKBJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(1-ethyl-2-oxopyridine-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(1-ethyl-2-oxo-1,2-dihydro-4-pyridinyl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.935822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40827015
• LogD (pH = 7.4): -0.40826985
• Log P: -0.40826872
• 摩尔折射率: 84.3198 cm^3
• 极化性: 31.923378 Å^3
• 极化表面积: 78.95 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: 1
• Log P: -0.2
• LOG S: -2.67
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 2