1-(2-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2,7-diazaspiro[4.5]decan-7-yl)ethan-1-one

• ChemBase编号: 408889
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)C)CC2(CN(Cc3c(OCC=C)cccc3)CC2)CCC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC2(C1)CCCN(C2)C(=O)C
• InChI: InChI=1S/C20H28N2O2/c1-3-13-24-19-8-5-4-7-18(19)14-21-12-10-20(15-21)9-6-11-22(16-20)17(2)23/h3-5,7-8H,1,6,9-16H2,2H3
• InChIKey: UCJPKENNEUWHRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2,7-diazaspiro[4.5]decan-7-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2,7-diazaspiro[4.5]decan-7-yl)ethanone
• 别名: 7-acetyl-2-[2-(allyloxy)benzyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6654965
• LogD (pH = 7.4): 1.0730679
• Log P: 2.2628977
• 摩尔折射率: 97.2794 cm^3
• 极化性: 37.824757 Å^3
• 极化表面积: 32.78 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: 2.8
• LOG S: -3.99
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5