3-[2-(dimethylamino)ethyl]-1-ethyl-8-{[4-(methylsulfanyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 390478
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(SC)cc1)CC)CCN(C)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)SC)CCN(C)C
• InChI: InChI=1S/C21H32N4O2S/c1-5-25-20(27)24(15-14-22(2)3)19(26)21(25)10-12-23(13-11-21)16-17-6-8-18(28-4)9-7-17/h6-9H,5,10-16H2,1-4H3
• InChIKey: QTOPJURTQMCLER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-{[4-(methylsulfanyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-{[4-(methylsulfanyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-[4-(methylthio)benzyl]-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): -3.6641877
• LogD (pH = 7.4): -0.1476417
• Log P: 1.9802277
• 摩尔折射率: 116.4696 cm^3
• 极化性: 45.003086 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: 2.52
• LOG S: -2.07
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4