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

• ChemBase编号: 497144
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1ccccc1)C)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)CCC(c1ccccc1)C)CCC(C)C
• InChI: InChI=1S/C24H37N3O2/c1-5-26-22(28)24(27(23(26)29)16-11-19(2)3)13-17-25(18-14-24)15-12-20(4)21-9-7-6-8-10-21/h6-10,19-20H,5,11-18H2,1-4H3
• InChIKey: OUBQJHXZFWBKNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(3-methylbutyl)-8-(3-phenylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-1-(3-methylbutyl)-8-(3-phenylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-1-(3-methylbutyl)-8-(3-phenylbutyl)-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): 0.5691496
• LogD (pH = 7.4): 1.8212935
• Log P: 3.964533
• 摩尔折射率: 118.0184 cm^3
• 极化性: 45.888733 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.68
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6