1-(4-methylphenyl)-4-{spiro[2.5]octane-1-carbonyl}piperazin-2-one

• ChemBase编号: 317842
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C1(C2(C1)CCCCC2)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C1CC21CCCCC2
• InChI: InChI=1S/C20H26N2O2/c1-15-5-7-16(8-6-15)22-12-11-21(14-18(22)23)19(24)17-13-20(17)9-3-2-4-10-20/h5-8,17H,2-4,9-14H2,1H3
• InChIKey: FYVAIWOTADOVNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-{spiro[2.5]octane-1-carbonyl}piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-{spiro[2.5]octane-1-carbonyl}piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-(spiro[2.5]oct-1-ylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.305677
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7721534
• LogD (pH = 7.4): 2.772154
• Log P: 2.772154
• 摩尔折射率: 93.233 cm^3
• 极化性: 36.249374 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.45
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2