3-methyl-7-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 668820
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: CN1CC2(OC1=O)CCN(C2)C(=O)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C20H22N2O4/c1-21-12-20(26-19(21)25)9-10-22(13-20)18(24)11-16-15(7-8-17(16)23)14-5-3-2-4-6-14/h2-6H,7-13H2,1H3
• InChIKey: WNBYUXKKVUFWEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[(5-oxo-2-phenyl-1-cyclopenten-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 17.152334
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.28291
• LogD (pH = 7.4): 1.2829102
• Log P: 1.2829102
• 摩尔折射率: 95.7569 cm^3
• 极化性: 36.958187 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.19
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3