1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-{[4-(2-methylphenyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 753906
• 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(CC2)Cc1ccc(c2c(C)cccc2)cc1)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)c1ccccc1C)C
• InChI: InChI=1S/C31H35N3O3/c1-23-6-4-5-7-28(23)26-12-8-25(9-13-26)22-33-20-17-31(18-21-33)29(35)32(2)30(36)34(31)19-16-24-10-14-27(37-3)15-11-24/h4-15H,16-22H2,1-3H3
• InChIKey: VHMAPOTWPZVWBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-{[4-(2-methylphenyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-{[4-(2-methylphenyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(2'-methyl-4-biphenylyl)methyl]-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): 1.8558778
• LogD (pH = 7.4): 3.5006614
• Log P: 4.9926677
• 摩尔折射率: 146.9512 cm^3
• 极化性: 57.921894 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.93
• LOG S: -6.04
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6