7-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 773376
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: C(=O)(N1CC2(CNCC2)CCC1)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C19H26N2O2/c1-15(2)12-23-17-7-4-3-6-16(17)18(22)21-11-5-8-19(14-21)9-10-20-13-19/h3-4,6-7,20H,1,5,8-14H2,2H3
• InChIKey: QXBHRYXNEKOVCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.98687774
• LogD (pH = 7.4): -0.84016997
• Log P: 2.2529125
• 摩尔折射率: 92.3246 cm^3
• 极化性: 35.765167 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.43
• LOG S: -3.57
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4