1-{4-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 398351
• 分子式: C25H36N2O2
• 平均质量: 396.56554
• 单一同位素质量: 396.2776784
• SMILES: N1(C(=O)c2ccc(C(=O)C)cc2)CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)C)N1CCC2(C1)CCCN(C2)CCC1CCCCC1
• InChI: InChI=1S/C25H36N2O2/c1-20(28)22-8-10-23(11-9-22)24(29)27-17-14-25(19-27)13-5-15-26(18-25)16-12-21-6-3-2-4-7-21/h8-11,21H,2-7,12-19H2,1H3
• InChIKey: WSIHLWMZRITVSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{4-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]phenyl}ethanone
• 别名: 1-(4-{[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.865086
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.42798448
• LogD (pH = 7.4): 1.5385735
• Log P: 3.8575664
• 摩尔折射率: 118.5372 cm^3
• 极化性: 45.704987 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.5
• LOG S: -4.65
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5