2-methyl-9-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 441571
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: CN1CC2(CCC1=O)CCN(CC2)C(=O)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-24-16-23(10-9-21(24)27)11-13-25(14-12-23)22(28)15-19-18(7-8-20(19)26)17-5-3-2-4-6-17/h2-6H,7-16H2,1H3
• InChIKey: ZFNAJXVHNMBEDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 17.182074
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6021776
• LogD (pH = 7.4): 1.6021779
• Log P: 1.6021779
• 摩尔折射率: 108.5179 cm^3
• 极化性: 41.76801 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.96
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3