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

• ChemBase编号: 335869
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)O)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H31N3O5/c1-32-15-14-28-24(31)27(18-20-4-3-5-22(16-20)33-2)23(30)25(28)10-12-26(13-11-25)17-19-6-8-21(29)9-7-19/h3-9,16,29H,10-15,17-18H2,1-2H3
• InChIKey: MAUIJYIPPQQPBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.39

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 9.534424
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6671354
• LogD (pH = 7.4): 1.0834352
• Log P: 1.9570261
• 摩尔折射率: 125.0432 cm^3
• 极化性: 48.32921 Å^3
• 极化表面积: 82.55 Å^2