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

• ChemBase编号: 547113
• 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(OC)ccc1)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)OC)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H33N3O5/c1-32-15-14-29-25(31)28(19-21-7-5-9-23(17-21)34-3)24(30)26(29)10-12-27(13-11-26)18-20-6-4-8-22(16-20)33-2/h4-9,16-17H,10-15,18-19H2,1-3H3
• InChIKey: IDEFGJGUZYRBJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3,8-bis[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3,8-bis[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3,8-bis(3-methoxybenzyl)-1-(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): -0.51693916
• LogD (pH = 7.4): 1.238193
• Log P: 2.3387132
• 摩尔折射率: 129.5255 cm^3
• 极化性: 50.23837 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: 2.66
• LOG S: -2.68
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 6