1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(diethylamino)ethan-1-one

• ChemBase编号: 567473
• 分子式: C22H41N3O
• 平均质量: 363.58044
• 单一同位素质量: 363.32496295
• SMILES: N1(C(=O)CN(CC)CC)CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: CCN(CC(=O)N1CCC2(C1)CCCN(C2)CCC1CCCCC1)CC
• InChI: InChI=1S/C22H41N3O/c1-3-23(4-2)17-21(26)25-16-13-22(19-25)12-8-14-24(18-22)15-11-20-9-6-5-7-10-20/h20H,3-19H2,1-2H3
• InChIKey: FKUUTFAETYDGER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(diethylamino)ethan-1-one
• IUPAC传统名: 1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(diethylamino)ethanone
• 别名: 2-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]dec-2-yl]-N,N-diethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.89508
• LogD (pH = 7.4): -0.043354303
• Log P: 3.0508587
• 摩尔折射率: 110.3901 cm^3
• 极化性: 43.337734 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.81
• LOG S: -2.56
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4