8-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 318880
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1C(=O)CC2(C1)CCN(Cc1cc(OCC(=C)C)ccc1)CC2
• Canonical SMILES: CC(=C)COc1cccc(c1)CN1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C19H26N2O2/c1-15(2)13-23-17-5-3-4-16(10-17)12-21-8-6-19(7-9-21)11-18(22)20-14-19/h3-5,10H,1,6-9,11-14H2,2H3,(H,20,22)
• InChIKey: PUQLARNOMUNWTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.365485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0465853
• LogD (pH = 7.4): 0.67094827
• Log P: 1.947881
• 摩尔折射率: 92.173 cm^3
• 极化性: 35.980682 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 1.93
• LOG S: -3.14
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5