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

• ChemBase编号: 353635
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)Cc1ccccc1
• InChI: InChI=1S/C21H31N3O3S/c1-17(16-28-3)22-11-9-21(10-12-22)19(25)23(13-14-27-2)20(26)24(21)15-18-7-5-4-6-8-18/h4-8,17H,9-16H2,1-3H3
• InChIKey: CFBJAHHPBSEGIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-(2-methoxyethyl)-8-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-(2-methoxyethyl)-8-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-(2-methoxyethyl)-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): -1.1347433
• LogD (pH = 7.4): 0.37717855
• Log P: 2.1385267
• 摩尔折射率: 113.5312 cm^3
• 极化性: 44.191875 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.55
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6