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

• ChemBase编号: 728657
• 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(O)ccc1)CCc1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc(c1)O)CCc1ccc(cc1)OC
• InChI: InChI=1S/C26H33N3O5/c1-33-17-16-28-24(31)26(11-14-27(15-12-26)19-21-4-3-5-22(30)18-21)29(25(28)32)13-10-20-6-8-23(34-2)9-7-20/h3-9,18,30H,10-17,19H2,1-2H3
• InChIKey: FSPHGWJJKBKKIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-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-[(3-hydroxyphenyl)methyl]-3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-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: 9.453719
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.167924
• LogD (pH = 7.4): 1.6007258
• Log P: 2.2695239
• 摩尔折射率: 129.7982 cm^3
• 极化性: 50.169613 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: -3.88
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 7