1-{7-[(3-ethenylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-methoxyethan-1-one

• ChemBase编号: 620343
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)COC)CC2(CN(Cc3cc(C=C)ccc3)CCC2)CC1
• Canonical SMILES: COCC(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1)C=C
• InChI: InChI=1S/C20H28N2O2/c1-3-17-6-4-7-18(12-17)13-21-10-5-8-20(15-21)9-11-22(16-20)19(23)14-24-2/h3-4,6-7,12H,1,5,8-11,13-16H2,2H3
• InChIKey: SUWQZKKHVHCPBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(3-ethenylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{7-[(3-ethenylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-methoxyethanone
• 别名: 2-(methoxyacetyl)-7-(3-vinylbenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 19.831392
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9022465
• LogD (pH = 7.4): 0.7301104
• Log P: 2.2518997
• 摩尔折射率: 97.7932 cm^3
• 极化性: 37.914753 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: 2.23
• LOG S: -3.5
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5