7-cyclohexyl-2-{[6-(dimethylamino)pyridin-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 487479
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: C1(=O)C2(CN(Cc3cnc(N(C)C)cc3)CC2)CCCN1C1CCCCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1ccc(nc1)N(C)C)C1CCCCC1
• InChI: InChI=1S/C22H34N4O/c1-24(2)20-10-9-18(15-23-20)16-25-14-12-22(17-25)11-6-13-26(21(22)27)19-7-4-3-5-8-19/h9-10,15,19H,3-8,11-14,16-17H2,1-2H3
• InChIKey: XNCZLJCNGLKNFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-{[6-(dimethylamino)pyridin-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-{[6-(dimethylamino)pyridin-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-{[6-(dimethylamino)pyridin-3-yl]methyl}-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): -0.117707565
• LogD (pH = 7.4): 1.4519897
• Log P: 3.1506512
• 摩尔折射率: 110.813 cm^3
• 极化性: 42.422688 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.58
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4