3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-{[4-(methylsulfanyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 338357
• 分子式: C26H31N3O2S
• 平均质量: 449.60824
• 单一同位素质量: 449.21369825
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(SC)cc1)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)SC)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H31N3O2S/c1-3-28-25(31)29(22-16-20-6-4-5-7-21(20)17-22)24(30)26(28)12-14-27(15-13-26)18-19-8-10-23(32-2)11-9-19/h4-11,22H,3,12-18H2,1-2H3
• InChIKey: NJQHCCNYFQZJBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-{[4-(methylsulfanyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-{[4-(methylsulfanyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[4-(methylthio)benzyl]-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): 1.3237622
• LogD (pH = 7.4): 3.093091
• Log P: 4.0743732
• 摩尔折射率: 130.7979 cm^3
• 极化性: 50.5013 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: 3.81
• LOG S: -5.62
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3