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

• ChemBase编号: 706610
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CC(CC)CC)CC2)cn(c(=O)cc1)C
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(=O)n(c1)C)CC
• InChI: InChI=1S/C20H29N3O4/c1-4-15(5-2)12-23-14-20(27-19(23)26)8-10-22(11-9-20)18(25)16-6-7-17(24)21(3)13-16/h6-7,13,15H,4-5,8-12,14H2,1-3H3
• InChIKey: PPWSJSMHHTXUAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.59
• LOG S: -3.29
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 102.7695 cm^3
• 极化性: 39.25165 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0746758
• LogD (pH = 7.4): 1.0746772
• Log P: 1.0746772