3-[(3-ethenylphenyl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 565554
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: N1(C(=O)CCC2(CC1)CCN(Cc1cc(C=C)ccc1)CC2)C
• Canonical SMILES: C=Cc1cccc(c1)CN1CCC2(CC1)CCC(=O)N(CC2)C
• InChI: InChI=1S/C20H28N2O/c1-3-17-5-4-6-18(15-17)16-22-13-10-20(11-14-22)8-7-19(23)21(2)12-9-20/h3-6,15H,1,7-14,16H2,2H3
• InChIKey: DBKJHDXWMFRKLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-ethenylphenyl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[(3-ethenylphenyl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 9-methyl-3-(3-vinylbenzyl)-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 极化性: 37.2446 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.15155667
• LogD (pH = 7.4): 1.5724698
• Log P: 2.8245492
• 摩尔折射率: 96.2041 cm^3

Provided by Chembridge

• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.75