2-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 489674
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)C(Oc2cc3c(cc2)CCC3)(C)C)CC2(C(=O)NCCC2)CC1
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)CCC2)(C)C)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C21H28N2O3/c1-20(2,26-17-8-7-15-5-3-6-16(15)13-17)19(25)23-12-10-21(14-23)9-4-11-22-18(21)24/h7-8,13H,3-6,9-12,14H2,1-2H3,(H,22,24)
• InChIKey: BBJYZMBIGWJREI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.252821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.671416
• LogD (pH = 7.4): 2.671416
• Log P: 2.671416
• 摩尔折射率: 100.026 cm^3
• 极化性: 38.70689 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.91
• LOG S: -3.43
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3