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

• ChemBase编号: 439935
• 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)Cc1ccc(cc1)O)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C26H33N3O5/c1-33-17-3-14-29-25(32)28(19-21-6-10-23(34-2)11-7-21)24(31)26(29)12-15-27(16-13-26)18-20-4-8-22(30)9-5-20/h4-11,30H,3,12-19H2,1-2H3
• InChIKey: GPWLVANMVNUEMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-hydroxybenzyl)-3-(4-methoxybenzyl)-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.534424
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.60717654
• LogD (pH = 7.4): 1.1433939
• Log P: 2.0169857
• 摩尔折射率: 129.9086 cm^3
• 极化性: 50.16747 Å^3
• 极化表面积: 82.55 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: 1
• Log P: 2.22
• LOG S: -3.58
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 7