8-(2,2-dimethylpropyl)-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 431386
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)(C)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H33N3O2/c1-5-28-23(30)27(17-20-11-8-10-19-9-6-7-12-21(19)20)22(29)25(28)13-15-26(16-14-25)18-24(2,3)4/h6-12H,5,13-18H2,1-4H3
• InChIKey: FLKZQTWEISPZEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,2-dimethylpropyl)-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,2-dimethylpropyl)-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,2-dimethylpropyl)-1-ethyl-3-(1-naphthylmethyl)-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): 0.59346
• LogD (pH = 7.4): 1.9670292
• Log P: 3.9451468
• 摩尔折射率: 120.2841 cm^3
• 极化性: 47.966904 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: 4.2
• LOG S: -4.13
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4