3-ethyl-1-(3-methylbutyl)-8-(2-phenylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 564264
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC(c1ccccc1)C)CC2)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)CC(c1ccccc1)C)CCC(C)C
• InChI: InChI=1S/C23H35N3O2/c1-5-25-21(27)23(26(22(25)28)14-11-18(2)3)12-15-24(16-13-23)17-19(4)20-9-7-6-8-10-20/h6-10,18-19H,5,11-17H2,1-4H3
• InChIKey: CUMTXRJNLMTRDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(3-methylbutyl)-8-(2-phenylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-1-(3-methylbutyl)-8-(2-phenylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-1-(3-methylbutyl)-8-(2-phenylpropyl)-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): 0.2369928
• LogD (pH = 7.4): 1.5885785
• Log P: 3.5979183
• 摩尔折射率: 113.3404 cm^3
• 极化性: 44.04483 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: 3.88
• LOG S: -4.41
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5