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

• ChemBase编号: 715377
• 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(C4CCCC4)CCC3)CC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccc(=O)n(c1)C)C1CCCC1
• InChI: InChI=1S/C20H27N3O3/c1-21-13-15(7-8-17(21)24)18(25)22-12-10-20(14-22)9-4-11-23(19(20)26)16-5-2-3-6-16/h7-8,13,16H,2-6,9-12,14H2,1H3
• InChIKey: KAITZZLSKYOQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-(1-methyl-6-oxopyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-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): 0.62260884
• LogD (pH = 7.4): 0.62261224
• Log P: 0.62261224
• 摩尔折射率: 99.5829 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.18
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2