1-benzyl-8-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 371955
• 分子式: C26H33N3O6
• 平均质量: 483.55672
• 单一同位素质量: 483.23693579
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc(c(c(c1)OC)O)OC)CC2)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(OC)c(c(c1)OC)O)Cc1ccccc1
• InChI: InChI=1S/C26H33N3O6/c1-33-14-13-28-24(31)26(29(25(28)32)18-19-7-5-4-6-8-19)9-11-27(12-10-26)17-20-15-21(34-2)23(30)22(16-20)35-3/h4-8,15-16,30H,9-14,17-18H2,1-3H3
• InChIKey: PFMUELOJJZCPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(4-hydroxy-3,5-dimethoxybenzyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.372222
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.42898697
• LogD (pH = 7.4): 1.3240757
• Log P: 1.808641
• 摩尔折射率: 131.5064 cm^3
• 极化性: 50.865078 Å^3
• 极化表面积: 91.78 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: 7
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.4
• 极化表面积: 91.78 Å^2
• 可自由旋转的化学键: 6