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

• ChemBase编号: 370984
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)C)CCc1ccccc1
• InChI: InChI=1S/C18H25N3O2/c1-3-20-16(22)18(10-13-19(2)14-11-18)21(17(20)23)12-9-15-7-5-4-6-8-15/h4-8H,3,9-14H2,1-2H3
• InChIKey: IEADEVYDCURINN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-methyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-8-methyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-8-methyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3734084
• LogD (pH = 7.4): 0.34376732
• Log P: 1.6220272
• 摩尔折射率: 90.4466 cm^3
• 极化性: 34.911606 Å^3

Provided by Chembridge

• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.33