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

• ChemBase编号: 658483
• 分子式: C17H32N4O2S
• 平均质量: 356.52658
• 单一同位素质量: 356.22459728
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)CC)CCN(C)C
• Canonical SMILES: CSCC(N1CCC2(CC1)N(CC)C(=O)N(C2=O)CCN(C)C)C
• InChI: InChI=1S/C17H32N4O2S/c1-6-21-16(23)20(12-11-18(3)4)15(22)17(21)7-9-19(10-8-17)14(2)13-24-5/h14H,6-13H2,1-5H3
• InChIKey: BCPVBXDBSJYFBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-ethyl-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-ethyl-8-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.323983
• LogD (pH = 7.4): -2.0560076
• Log P: 0.8364816
• 摩尔折射率: 100.6428 cm^3
• 极化性: 39.119198 Å^3
• 极化表面积: 47.1 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: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -0.91
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4