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

• ChemBase编号: 344850
• 分子式: C22H31N3O2S
• 平均质量: 401.56544
• 单一同位素质量: 401.21369825
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C(CSC)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H31N3O2S/c1-4-24-21(27)25(19-13-17-7-5-6-8-18(17)14-19)20(26)22(24)9-11-23(12-10-22)16(2)15-28-3/h5-8,16,19H,4,9-15H2,1-3H3
• InChIKey: GUBMRCOEOUOFFL-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-[1-(methylsulfanyl)propan-2-yl]-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-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[1-methyl-2-(methylthio)ethyl]-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): -0.33603346
• LogD (pH = 7.4): 1.184725
• Log P: 2.9306269
• 摩尔折射率: 114.9711 cm^3
• 极化性: 44.607388 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: 2.47
• LOG S: -4.44
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3