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

• ChemBase编号: 506382
• 分子式: C25H31N3O3S
• 平均质量: 453.59694
• 单一同位素质量: 453.20861287
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(SC)cc1)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)SC)C
• InChI: InChI=1S/C25H31N3O3S/c1-26-23(29)25(28(24(26)30)15-12-19-4-8-21(31-2)9-5-19)13-16-27(17-14-25)18-20-6-10-22(32-3)11-7-20/h4-11H,12-18H2,1-3H3
• InChIKey: XBTRCXKCKGDNQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-{[4-(methylsulfanyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-{[4-(methylsulfanyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-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): 0.7096274
• LogD (pH = 7.4): 2.4789562
• Log P: 3.4602382
• 摩尔折射率: 129.5327 cm^3
• 极化性: 50.062634 Å^3
• 极化表面积: 53.09 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: 3.4
• LOG S: -4.35
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5