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

• ChemBase编号: 554855
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CCc1ccccc1)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CCc1ccccc1)C
• InChI: InChI=1S/C21H31N3O2/c1-16(2)22-14-11-21(12-15-22)19(25)24(17(3)4)20(26)23(21)13-10-18-8-6-5-7-9-18/h5-9,16-17H,10-15H2,1-4H3
• InChIKey: UNVYOWSEOCZHNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-3,8-bis(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3,8-diisopropyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3,8-diisopropyl-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): -0.4511242
• LogD (pH = 7.4): 1.0742466
• Log P: 2.8119853
• 摩尔折射率: 104.0328 cm^3
• 极化性: 40.437023 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3