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

• ChemBase编号: 845721
• 分子式: C31H35N3O3
• 平均质量: 497.6279
• 单一同位素质量: 497.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC(c1ccccc1)c1ccccc1)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CC(c1ccccc1)c1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C31H35N3O3/c1-3-34-30(36)33(22-24-11-10-16-27(21-24)37-2)29(35)31(34)17-19-32(20-18-31)23-28(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-16,21,28H,3,17-20,22-23H2,1-2H3
• InChIKey: MYYWYGBUVQALQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2481575
• LogD (pH = 7.4): 2.3045306
• Log P: 4.687606
• 摩尔折射率: 146.089 cm^3
• 极化性: 56.547287 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 4.62
• LOG S: -5.7
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6