3-ethyl-8-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 645009
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1CCC2(OC(=O)N(C2)CC)CC1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C22H26N2O4/c1-2-23-15-22(28-21(23)27)10-12-24(13-11-22)20(26)14-18-17(8-9-19(18)25)16-6-4-3-5-7-16/h3-7H,2,8-15H2,1H3
• InChIKey: GYIOWWVXNRWQTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 17.180399
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6996777
• LogD (pH = 7.4): 1.699678
• Log P: 1.699678
• 摩尔折射率: 105.3709 cm^3
• 极化性: 40.631954 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.47
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4