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

• ChemBase编号: 498782
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CCC(N1CCC2(CC1)C(=O)N(C(=O)N2CC(C)C)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H35N3O2/c1-5-18(4)25-12-10-24(11-13-25)22(28)27(23(29)26(24)16-17(2)3)21-14-19-8-6-7-9-20(19)15-21/h6-9,17-18,21H,5,10-16H2,1-4H3
• InChIKey: GWNOHLXQLXYVFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-3-(2,3-dihydro-1H-inden-2-yl)-1-isobutyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.535245
• LogD (pH = 7.4): 1.8639815
• Log P: 3.9050834
• 摩尔折射率: 116.1134 cm^3
• 极化性: 45.23161 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -4.38
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3