7-cyclohexyl-2-[2-(diethylamino)ethyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 712627
• 分子式: C20H37N3O
• 平均质量: 335.52728
• 单一同位素质量: 335.29366282
• SMILES: C1(=O)C2(CN(CC2)CCN(CC)CC)CCCN1C1CCCCC1
• Canonical SMILES: CCN(CCN1CCC2(C1)CCCN(C2=O)C1CCCCC1)CC
• InChI: InChI=1S/C20H37N3O/c1-3-21(4-2)15-16-22-14-12-20(17-22)11-8-13-23(19(20)24)18-9-6-5-7-10-18/h18H,3-17H2,1-2H3
• InChIKey: WXKDOWYEGSVYAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[2-(diethylamino)ethyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[2-(diethylamino)ethyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[2-(diethylamino)ethyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4444096
• LogD (pH = 7.4): -0.0444972
• Log P: 2.6736095
• 摩尔折射率: 101.1315 cm^3
• 极化性: 39.648857 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.78
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6