7-cyclopentyl-2-(6-methyl-4-oxo-4H-pyran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 829632
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)c2cc(=O)cc(o2)C)CC1
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C20H26N2O4/c1-14-11-16(23)12-17(26-14)18(24)21-10-8-20(13-21)7-4-9-22(19(20)25)15-5-2-3-6-15/h11-12,15H,2-10,13H2,1H3
• InChIKey: CUOJVCPLXPTZTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-(6-methyl-4-oxo-4H-pyran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-(6-methyl-4-oxopyran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[(6-methyl-4-oxo-4H-pyran-2-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3678968
• LogD (pH = 7.4): 1.3678992
• Log P: 1.3678992
• 摩尔折射率: 99.7016 cm^3
• 极化性: 37.3827 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.6
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 2