7-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 531039
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)C(Oc1cc3c(cc1)CCC3)(C)C)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)C(Oc1ccc2c(c1)CCC2)(C)C
• InChI: InChI=1S/C20H24N2O4/c1-19(2,26-15-7-6-13-4-3-5-14(13)10-15)18(25)22-9-8-20(12-22)11-16(23)21-17(20)24/h6-7,10H,3-5,8-9,11-12H2,1-2H3,(H,21,23,24)
• InChIKey: JKGPSIAIHJJQSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.110261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8129746
• LogD (pH = 7.4): 1.8121493
• Log P: 1.8129851
• 摩尔折射率: 95.4485 cm^3
• 极化性: 36.966774 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 2.08
• LOG S: -3.66
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3