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

• ChemBase编号: 767926
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CCC4)CCC3)CC2)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C20H26N2O4/c1-14-10-16(23)11-17(26-14)18(24)22-9-7-20(13-22)6-3-8-21(19(20)25)12-15-4-2-5-15/h10-11,15H,2-9,12-13H2,1H3
• InChIKey: XHAYAGUZSLWTMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(6-methyl-4-oxo-4H-pyran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(6-methyl-4-oxopyran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-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): 1.2383416
• LogD (pH = 7.4): 1.2383432
• Log P: 1.2383432
• 摩尔折射率: 99.8314 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.57
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3