2-cyclopropanecarbonyl-7-[(3-ethenylphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 572813
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: N1(C(=O)C2CC2)CC2(CN(Cc3cc(C=C)ccc3)CCC2)CC1
• Canonical SMILES: C=Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)C1CC1
• InChI: InChI=1S/C21H28N2O/c1-2-17-5-3-6-18(13-17)14-22-11-4-9-21(15-22)10-12-23(16-21)20(24)19-7-8-19/h2-3,5-6,13,19H,1,4,7-12,14-16H2
• InChIKey: FCQVDBRIEXVOJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-7-[(3-ethenylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-cyclopropanecarbonyl-7-[(3-ethenylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-(cyclopropylcarbonyl)-7-(3-vinylbenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.0516707
• LogD (pH = 7.4): 1.6840278
• Log P: 3.2058175
• 摩尔折射率: 98.739 cm^3
• 极化性: 38.35307 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.92
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4