8-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 404295
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C(=O)(C(Oc1cc2c(cc1)CCC2)(C)C)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)C(Oc1ccc2c(c1)CCC2)(C)C
• InChI: InChI=1S/C21H28N2O4/c1-20(2,26-17-8-7-15-5-3-6-16(15)13-17)18(24)23-11-4-9-21(10-12-23)14-22-19(25)27-21/h7-8,13H,3-6,9-12,14H2,1-2H3,(H,22,25)
• InChIKey: QWRJCWPOWQWRGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.919615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.862105
• LogD (pH = 7.4): 2.862104
• Log P: 2.8621051
• 摩尔折射率: 101.3242 cm^3
• 极化性: 39.416046 Å^3
• 极化表面积: 67.87 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: 3.29
• LOG S: -4.72
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3