3-(2,3-dihydro-1H-inden-2-yl)-8-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 705584
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)(C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H35N3O3/c1-23(2,3)17-25-11-9-24(10-12-25)21(28)27(22(29)26(24)13-14-30-4)20-15-18-7-5-6-8-19(18)16-20/h5-8,20H,9-17H2,1-4H3
• InChIKey: CSTCMQLSJLLCHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-8-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-8-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-8-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41148305
• LogD (pH = 7.4): 0.9620869
• Log P: 2.9402034
• 摩尔折射率: 117.8636 cm^3
• 极化性: 45.92284 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.01
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5