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

• ChemBase编号: 851135
• 分子式: C22H33N3O2S
• 平均质量: 403.58132
• 单一同位素质量: 403.22934831
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)CCc1ccccc1)C(C)C
• Canonical SMILES: CSCC(N1CCC2(CC1)C(=O)N(C(=O)N2CCc1ccccc1)C(C)C)C
• InChI: InChI=1S/C22H33N3O2S/c1-17(2)25-20(26)22(11-14-23(15-12-22)18(3)16-28-4)24(21(25)27)13-10-19-8-6-5-7-9-19/h5-9,17-18H,10-16H2,1-4H3
• InChIKey: VOKKJWUSOLFGFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(methylsulfanyl)propan-2-yl]-1-(2-phenylethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-8-[1-(methylsulfanyl)propan-2-yl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-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): -0.019113902
• LogD (pH = 7.4): 1.5016448
• Log P: 3.2475464
• 摩尔折射率: 116.4101 cm^3
• 极化性: 45.339493 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: 3.12
• LOG S: -4.12
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5