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

• ChemBase编号: 544581
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)CCc1ccccc1)CC
• Canonical SMILES: CSCC(N1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)CC)C
• InChI: InChI=1S/C21H31N3O2S/c1-4-23-19(25)21(11-14-22(15-12-21)17(2)16-27-3)24(20(23)26)13-10-18-8-6-5-7-9-18/h5-9,17H,4,10-16H2,1-3H3
• InChIKey: OMWUPRHZVMFKEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[1-(methylsulfanyl)propan-2-yl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-8-[1-(methylsulfanyl)propan-2-yl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-8-[1-methyl-2-(methylthio)ethyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43568897
• LogD (pH = 7.4): 1.0850697
• Log P: 2.8309715
• 摩尔折射率: 111.9913 cm^3
• 极化性: 43.497417 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.48
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5