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

• ChemBase编号: 543559
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CCC2(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cccn(c1=O)C)C
• InChI: InChI=1S/C19H27N3O4/c1-4-6-14(2)22-13-19(26-18(22)25)8-11-21(12-9-19)17(24)15-7-5-10-20(3)16(15)23/h5,7,10,14H,4,6,8-9,11-13H2,1-3H3
• InChIKey: GGPCPCDOFQDCKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1-methyl-2-oxopyridine-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(1-methyl-2-oxo-1,2-dihydropyridin-3-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): 0.83389944
• LogD (pH = 7.4): 0.8339
• Log P: 0.8339
• 摩尔折射率: 98.1908 cm^3
• 极化性: 37.417732 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.74
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 4