7-(cyclobutylmethyl)-2-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 480194
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CCC4)CCC3)CC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccc(=O)n(c1)C)CC1CCC1
• InChI: InChI=1S/C20H27N3O3/c1-21-13-16(6-7-17(21)24)18(25)23-11-9-20(14-23)8-3-10-22(19(20)26)12-15-4-2-5-15/h6-7,13,15H,2-5,8-12,14H2,1H3
• InChIKey: ASJCVSVGPBBEJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(1-methyl-6-oxopyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49305362
• LogD (pH = 7.4): 0.4930563
• Log P: 0.49305633
• 摩尔折射率: 99.7127 cm^3
• 极化性: 37.8146 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.16
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3