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

• ChemBase编号: 327842
• 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)Cc1cc(c2c(C)cccc2)ccc1)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc(c1)c1ccccc1C)Cc1ccccc1
• InChI: InChI=1S/C31H35N3O3/c1-24-9-6-7-14-28(24)27-13-8-12-26(21-27)22-32-17-15-31(16-18-32)29(35)33(19-20-37-2)30(36)34(31)23-25-10-4-3-5-11-25/h3-14,21H,15-20,22-23H2,1-2H3
• InChIKey: FGBFWOFHPZQSLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-(2-methoxyethyl)-8-{[3-(2-methylphenyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-(2-methoxyethyl)-8-{[3-(2-methylphenyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-(2-methoxyethyl)-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): 1.6123365
• LogD (pH = 7.4): 3.2043982
• Log P: 4.8147025
• 摩尔折射率: 146.7765 cm^3
• 极化性: 57.937504 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: 4.91
• LOG S: -5.48
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7