3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 551877
• 分子式: C20H38N4O2S
• 平均质量: 398.60632
• 单一同位素质量: 398.27154748
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)CCC(C)C)CCN(C)C
• Canonical SMILES: CSCC(N1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)CCN(C)C)C
• InChI: InChI=1S/C20H38N4O2S/c1-16(2)7-10-24-19(26)23(14-13-21(4)5)18(25)20(24)8-11-22(12-9-20)17(3)15-27-6/h16-17H,7-15H2,1-6H3
• InChIKey: GWYUSEADBUFPBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.069873
• LogD (pH = 7.4): -0.8018974
• Log P: 2.0905917
• 摩尔折射率: 114.3164 cm^3
• 极化性: 44.6392 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -1.92
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 6