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

• ChemBase编号: 600768
• 分子式: C20H36N4O2S
• 平均质量: 396.59044
• 单一同位素质量: 396.25589741
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCC(C)C)CCN(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C1CSCC1)CCN(C)C)C
• InChI: InChI=1S/C20H36N4O2S/c1-16(2)5-9-24-19(26)23(13-12-21(3)4)18(25)20(24)7-10-22(11-8-20)17-6-14-27-15-17/h16-17H,5-15H2,1-4H3
• InChIKey: XGHYQFNGSOPASI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-(tetrahydro-3-thienyl)-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): -4.6050315
• LogD (pH = 7.4): -1.2931341
• Log P: 1.5184406
• 摩尔折射率: 112.5134 cm^3
• 极化性: 43.913692 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: 1.95
• LOG S: -2.31
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5