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

• ChemBase编号: 610080
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)C(Oc2cc3c(cc2)CCC3)(C)C)CC1
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)CCC2)(C)C)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C22H30N2O3/c1-21(2,27-18-9-8-16-6-4-7-17(16)14-18)19(25)24-13-11-22(15-24)10-5-12-23(3)20(22)26/h8-9,14H,4-7,10-13,15H2,1-3H3
• InChIKey: TXBXUMQMZULKRC-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]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8950918
• LogD (pH = 7.4): 2.895092
• Log P: 2.895092
• 摩尔折射率: 104.9227 cm^3
• 极化性: 40.54631 Å^3
• 极化表面积: 49.85 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: 2.96
• LOG S: -4.43
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3