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

• ChemBase编号: 560744
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC(c1ccccc1)c1ccccc1)CC2)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)CC(c1ccccc1)c1ccccc1)CCC(C)C
• InChI: InChI=1S/C28H37N3O2/c1-4-30-26(32)28(31(27(30)33)18-15-22(2)3)16-19-29(20-17-28)21-25(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,22,25H,4,15-21H2,1-3H3
• InChIKey: GQVZRWZDKCCOGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,2-diphenylethyl)-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,2-diphenylethyl)-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,2-diphenylethyl)-3-ethyl-1-(3-methylbutyl)-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): 1.2922738
• LogD (pH = 7.4): 2.3486469
• Log P: 4.7317224
• 摩尔折射率: 133.4354 cm^3
• 极化性: 51.809166 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: 4.92
• LOG S: -5.61
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6