2-butyl-8-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 581160
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCCC)CCC2)cn(c(=O)cc1)C
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2ccc(=O)n(c2)C)CCC1=O
• InChI: InChI=1S/C20H29N3O3/c1-3-4-11-22-14-20(10-8-18(22)25)9-5-12-23(15-20)19(26)16-6-7-17(24)21(2)13-16/h6-7,13H,3-5,8-12,14-15H2,1-2H3
• InChIKey: JAVKMSNTLGKGLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-(1-methyl-6-oxopyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-[(1-methyl-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6803482
• LogD (pH = 7.4): 0.68035114
• Log P: 0.6803512
• 摩尔折射率: 101.4385 cm^3
• 极化性: 38.5362 Å^3

Provided by Chembridge

• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.5