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

• ChemBase编号: 417487
• 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)CCc1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)CCc1ccc(cc1)OC
• InChI: InChI=1S/C26H33N3O5/c1-33-18-17-28-24(31)26(12-15-27(16-13-26)19-21-3-7-22(30)8-4-21)29(25(28)32)14-11-20-5-9-23(34-2)10-6-20/h3-10,30H,11-19H2,1-2H3
• InChIKey: WPGGIVKZLVLXIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-hydroxyphenyl)methyl]-3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-hydroxyphenyl)methyl]-3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-hydroxybenzyl)-3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-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): -0.37847504
• LogD (pH = 7.4): 1.3720953
• Log P: 2.245687
• 摩尔折射率: 129.7982 cm^3
• 极化性: 50.169582 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: 2.45
• LOG S: -3.89
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 7