7-cyclohexyl-2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 342047
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C1(=O)C2(CN(Cc3c(c(=O)c(c[nH]3)C)C)CC2)CCCN1C1CCCCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1[nH]cc(c(=O)c1C)C)C1CCCCC1
• InChI: InChI=1S/C22H33N3O2/c1-16-13-23-19(17(2)20(16)26)14-24-12-10-22(15-24)9-6-11-25(21(22)27)18-7-4-3-5-8-18/h13,18H,3-12,14-15H2,1-2H3,(H,23,26)
• InChIKey: HIBPMSIILBSXNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.837913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2011451
• LogD (pH = 7.4): 1.5488936
• Log P: 2.6799414
• 摩尔折射率: 109.0473 cm^3
• 极化性: 41.793575 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.03
• LOG S: -4.5
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3