7-cyclohexyl-2-[6-(dimethylamino)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 686562
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)c2cnc(N(C)C)cc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccc(nc1)N(C)C)C1CCCCC1
• InChI: InChI=1S/C22H32N4O2/c1-24(2)19-10-9-17(15-23-19)20(27)25-14-12-22(16-25)11-6-13-26(21(22)28)18-7-4-3-5-8-18/h9-10,15,18H,3-8,11-14,16H2,1-2H3
• InChIKey: RRLCLLFMFIRSIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[6-(dimethylamino)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[6-(dimethylamino)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-{[6-(dimethylamino)pyridin-3-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): 2.4067287
• LogD (pH = 7.4): 2.505813
• Log P: 2.5072467
• 摩尔折射率: 111.1421 cm^3
• 极化性: 41.895287 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 2.39
• LOG S: -4.04
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3