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

• ChemBase编号: 570735
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)c2cc(=O)cc(o2)C)CC1
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C21H28N2O4/c1-15-12-17(24)13-18(27-15)19(25)22-11-9-21(14-22)8-5-10-23(20(21)26)16-6-3-2-4-7-16/h12-13,16H,2-11,14H2,1H3
• InChIKey: LBZODFQTJRYYQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-(6-methyl-4-oxo-4H-pyran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-(6-methyl-4-oxopyran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-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): 1.8124654
• LogD (pH = 7.4): 1.8124678
• Log P: 1.8124678
• 摩尔折射率: 104.3026 cm^3
• 极化性: 39.21791 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: 1.49
• LOG S: -3.19
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 2