7-methyl-2-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 581097
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CC2=C(CCC2=O)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-23-12-5-10-22(21(23)27)11-13-24(15-22)20(26)14-18-17(8-9-19(18)25)16-6-3-2-4-7-16/h2-4,6-7H,5,8-15H2,1H3
• InChIKey: LCHJNROTWSZEAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 17.171835
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6695431
• LogD (pH = 7.4): 1.6695436
• Log P: 1.6695436
• 摩尔折射率: 103.9687 cm^3
• 极化性: 39.9275 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: 2.2
• LOG S: -3.75
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3