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

• ChemBase编号: 612706
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c2c(C)cccc2)ccc1)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)c1ccccc1C)C
• InChI: InChI=1S/C25H31N3O3/c1-19-7-4-5-10-22(19)21-9-6-8-20(17-21)18-27-13-11-25(12-14-27)23(29)26(2)24(30)28(25)15-16-31-3/h4-10,17H,11-16,18H2,1-3H3
• InChIKey: DVWBNZWIVKWKIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-methyl-8-{[3-(2-methylphenyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-methyl-8-{[3-(2-methylphenyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-methyl-8-[(2'-methyl-3-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): -0.10443559
• LogD (pH = 7.4): 1.4947003
• Log P: 3.0902293
• 摩尔折射率: 122.1639 cm^3
• 极化性: 48.31976 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.88
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5