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

• ChemBase编号: 789630
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CCc1ccccc1
• InChI: InChI=1S/C22H33N3O2/c1-5-24-19(26)22(12-15-23(16-13-22)17-21(2,3)4)25(20(24)27)14-11-18-9-7-6-8-10-18/h6-10H,5,11-17H2,1-4H3
• InChIKey: ABSUQIVZIAHXCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,2-dimethylpropyl)-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,2-dimethylpropyl)-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,2-dimethylpropyl)-3-ethyl-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): -0.10735548
• LogD (pH = 7.4): 1.2662138
• Log P: 3.2443314
• 摩尔折射率: 108.5889 cm^3
• 极化性: 42.27966 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.71
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5