1-benzyl-8-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 319587
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)OC)OC)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(c(c1)OC)OC)Cc1ccccc1
• InChI: InChI=1S/C26H33N3O5/c1-32-16-15-28-24(30)26(29(25(28)31)19-20-7-5-4-6-8-20)11-13-27(14-12-26)18-21-9-10-22(33-2)23(17-21)34-3/h4-10,17H,11-16,18-19H2,1-3H3
• InChIKey: OWHZWVYJOYCZHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(3,4-dimethoxybenzyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3101555
• LogD (pH = 7.4): 1.4639349
• Log P: 2.3387132
• 摩尔折射率: 129.5255 cm^3
• 极化性: 50.24032 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.73
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 6