1-{9-[(3-ethenylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}-2-methoxyethan-1-one

• ChemBase编号: 859511
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)COC)CCC2(CC1)CCN(Cc1cc(C=C)ccc1)CC2
• Canonical SMILES: COCC(=O)N1CCC2(CC1)CCN(CC2)Cc1cccc(c1)C=C
• InChI: InChI=1S/C21H30N2O2/c1-3-18-5-4-6-19(15-18)16-22-11-7-21(8-12-22)9-13-23(14-10-21)20(24)17-25-2/h3-6,15H,1,7-14,16-17H2,2H3
• InChIKey: CGPKRWLRJWBUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-[(3-ethenylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{9-[(3-ethenylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}-2-methoxyethanone
• 别名: 3-(methoxyacetyl)-9-(3-vinylbenzyl)-3,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 19.836847
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6301287
• LogD (pH = 7.4): 1.0795763
• Log P: 2.3846536
• 摩尔折射率: 102.7022 cm^3
• 极化性: 39.759037 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: 2.5
• LOG S: -3.83
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5