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

• ChemBase编号: 426810
• 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)CCc1ccc(cc1)OC)C
• Canonical SMILES: CSCC(N1CCC2(CC1)N(CCc1ccc(cc1)OC)C(=O)N(C2=O)C)C
• InChI: InChI=1S/C21H31N3O3S/c1-16(15-28-4)23-13-10-21(11-14-23)19(25)22(2)20(26)24(21)12-9-17-5-7-18(27-3)8-6-17/h5-8,16H,9-15H2,1-4H3
• InChIKey: ZQZGMHNVGDCFKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-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): -0.95016825
• LogD (pH = 7.4): 0.5705903
• Log P: 2.316492
• 摩尔折射率: 113.7059 cm^3
• 极化性: 44.17706 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: 2.07
• LOG S: -2.87
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5