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

• ChemBase编号: 490051
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C)C)CCc1ccccc1
• Canonical SMILES: CN1CCC2(CC1)C(=O)N(C(=O)N2C)CCc1ccccc1
• InChI: InChI=1S/C17H23N3O2/c1-18-12-9-17(10-13-18)15(21)20(16(22)19(17)2)11-8-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3
• InChIKey: DGNVZAHGGZUDFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,8-dimethyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1,8-dimethyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1,8-dimethyl-3-(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): -1.7714999
• LogD (pH = 7.4): -0.07106977
• Log P: 1.2652192
• 摩尔折射率: 85.698 cm^3
• 极化性: 33.07083 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.38
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3