8-(2,3-dihydro-1H-indene-5-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 730428
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1cc3c(cc1)CCC3)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C20H24N2O4/c1-21-17(23)12-16(19(25)26)20(21)7-9-22(10-8-20)18(24)15-6-5-13-3-2-4-14(13)11-15/h5-6,11,16H,2-4,7-10,12H2,1H3,(H,25,26)
• InChIKey: BKXFFYKKIOJZCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1H-indene-5-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(2,3-dihydro-1H-indene-5-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(2,3-dihydro-1H-inden-5-ylcarbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.035842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41306296
• LogD (pH = 7.4): -2.0761094
• Log P: 1.0620478
• 摩尔折射率: 96.4041 cm^3
• 极化性: 36.524776 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.76
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2