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

• ChemBase编号: 313734
• 分子式: C27H35N3O6
• 平均质量: 497.5833
• 单一同位素质量: 497.25258586
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c(c(cc1)OC)OC)OC)CC2)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(c(c1OC)OC)OC)Cc1ccccc1
• InChI: InChI=1S/C27H35N3O6/c1-33-17-16-29-25(31)27(30(26(29)32)18-20-8-6-5-7-9-20)12-14-28(15-13-27)19-21-10-11-22(34-2)24(36-4)23(21)35-3/h5-11H,12-19H2,1-4H3
• InChIKey: HGRLVBLKHYBSBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.15128025
• LogD (pH = 7.4): 1.5915856
• Log P: 2.181042
• 摩尔折射率: 135.9887 cm^3
• 极化性: 52.772476 Å^3
• 极化表面积: 80.78 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.96
• 极化表面积: 80.78 Å^2
• 可自由旋转的化学键: 6