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

• ChemBase编号: 674341
• 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)Cc1cc(O)ccc1)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H31N3O5/c1-32-14-13-28-24(31)27(18-20-6-4-8-22(16-20)33-2)23(30)25(28)9-11-26(12-10-25)17-19-5-3-7-21(29)15-19/h3-8,15-16,29H,9-14,17-18H2,1-2H3
• InChIKey: UYQZMKNGZCNNGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-hydroxybenzyl)-3-(3-methoxybenzyl)-1-(2-methoxyethyl)-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): -0.4565843
• LogD (pH = 7.4): 1.3120655
• Log P: 1.9808627
• 摩尔折射率: 125.0432 cm^3
• 极化性: 48.329243 Å^3
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

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