8-[(3-ethenylphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 527496
• 分子式: C18H26N2
• 平均质量: 270.41244
• 单一同位素质量: 270.20959884
• SMILES: N1(Cc2cc(C=C)ccc2)CCC2(CN(CC2)C)CC1
• Canonical SMILES: C=Cc1cccc(c1)CN1CCC2(CC1)CCN(C2)C
• InChI: InChI=1S/C18H26N2/c1-3-16-5-4-6-17(13-16)14-20-11-8-18(9-12-20)7-10-19(2)15-18/h3-6,13H,1,7-12,14-15H2,2H3
• InChIKey: ZCTVZVIRMGKMQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-ethenylphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-[(3-ethenylphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane
• 别名: 2-methyl-8-(3-vinylbenzyl)-2,8-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): -3.0430996
• LogD (pH = 7.4): -0.16652206
• Log P: 3.0432196
• 摩尔折射率: 87.2226 cm^3
• 极化性: 33.935463 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.03
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3