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

• ChemBase编号: 566044
• 分子式: C22H33N3O2S
• 平均质量: 403.58132
• 单一同位素质量: 403.22934831
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)Cc1ccccc1)CC(C)C
• Canonical SMILES: CSCC(N1CCC2(CC1)N(Cc1ccccc1)C(=O)N(C2=O)CC(C)C)C
• InChI: InChI=1S/C22H33N3O2S/c1-17(2)14-24-20(26)22(10-12-23(13-11-22)18(3)16-28-4)25(21(24)27)15-19-8-6-5-7-9-19/h5-9,17-18H,10-16H2,1-4H3
• InChIKey: MVZIYRRIKMFSHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-(2-methylpropyl)-8-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-(2-methylpropyl)-8-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-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): 0.1565354
• LogD (pH = 7.4): 1.6684573
• Log P: 3.4298053
• 摩尔折射率: 116.2319 cm^3
• 极化性: 45.33741 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.5
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5