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

• ChemBase编号: 533904
• 分子式: C24H35N3O2S
• 平均质量: 429.6186
• 单一同位素质量: 429.24499838
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CSCC(N1CCC2(CC1)C(=O)N(C(=O)N2CC(C)C)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H35N3O2S/c1-17(2)15-26-23(29)27(21-13-19-7-5-6-8-20(19)14-21)22(28)24(26)9-11-25(12-10-24)18(3)16-30-4/h5-8,17-18,21H,9-16H2,1-4H3
• InChIKey: POTAUBNZOKARDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-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-(2-methylpropyl)-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-isobutyl-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): 0.5514619
• LogD (pH = 7.4): 2.0722206
• Log P: 3.8181221
• 摩尔折射率: 123.9667 cm^3
• 极化性: 48.29135 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.77
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4