6-(2,6-dimethylhept-5-en-1-yl)-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane

• ChemBase编号: 320375
• 分子式: C27H41N3O
• 平均质量: 423.63394
• 单一同位素质量: 423.32496295
• SMILES: C1(C2(C1)CCN(CC2)CC(CCC=C(C)C)C)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CC(CN1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccc1)CCC=C(C)C
• InChI: InChI=1S/C27H41N3O/c1-22(2)8-7-9-23(3)21-28-14-12-27(13-15-28)20-25(27)26(31)30-18-16-29(17-19-30)24-10-5-4-6-11-24/h4-6,8,10-11,23,25H,7,9,12-21H2,1-3H3
• InChIKey: JDOFVPBCHFJKKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,6-dimethylhept-5-en-1-yl)-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane
• IUPAC传统名: 6-(2,6-dimethylhept-5-en-1-yl)-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane
• 别名: 6-(2,6-dimethyl-5-hepten-1-yl)-1-[(4-phenyl-1-piperazinyl)carbonyl]-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2166448
• LogD (pH = 7.4): 2.215265
• Log P: 4.669287
• 摩尔折射率: 131.3025 cm^3
• 极化性: 50.481598 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.0
• LOG S: -5.12
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7