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

• ChemBase编号: 840119
• 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(CC2)CCCc1ccccc1)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)CCCc1ccccc1)CCC(C)C
• InChI: InChI=1S/C23H35N3O2/c1-4-25-21(27)23(26(22(25)28)16-12-19(2)3)13-17-24(18-14-23)15-8-11-20-9-6-5-7-10-20/h5-7,9-10,19H,4,8,11-18H2,1-3H3
• InChIKey: DQEPNXRCJHXLDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(3-methylbutyl)-8-(3-phenylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-1-(3-methylbutyl)-8-(3-phenylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-1-(3-methylbutyl)-8-(3-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): 0.33747274
• LogD (pH = 7.4): 1.7365919
• Log P: 3.677514
• 摩尔折射率: 113.4698 cm^3
• 极化性: 44.04644 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: 3.86
• LOG S: -4.57
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6