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

• ChemBase编号: 504660
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(=O)n(cc1)CC)CC2)CC(CC)CC
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)c1ccn(c(=O)c1)CC)CC
• InChI: InChI=1S/C21H31N3O4/c1-4-16(5-2)14-24-15-21(28-20(24)27)8-11-23(12-9-21)19(26)17-7-10-22(6-3)18(25)13-17/h7,10,13,16H,4-6,8-9,11-12,14-15H2,1-3H3
• InChIKey: JCKGXSHNOLNWGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1-ethyl-2-oxopyridine-4-carbonyl)-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-ethylbutyl)-8-[(1-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-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): 1.4314841
• LogD (pH = 7.4): 1.4314852
• Log P: 1.4314852
• 摩尔折射率: 107.5181 cm^3
• 极化性: 41.086575 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.85
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 6