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

• ChemBase编号: 377994
• 分子式: C26H33N3O6
• 平均质量: 483.55672
• 单一同位素质量: 483.23693579
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c(OC)ccc1)O)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1O)OC)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H33N3O6/c1-33-15-14-29-25(32)28(17-19-6-4-8-21(16-19)34-2)24(31)26(29)10-12-27(13-11-26)18-20-7-5-9-22(35-3)23(20)30/h4-9,16,30H,10-15,17-18H2,1-3H3
• InChIKey: MUYSRYSGMHTEPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-hydroxy-3-methoxyphenyl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2-hydroxy-3-methoxyphenyl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-hydroxy-3-methoxybenzyl)-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: 8.597148
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1520851
• LogD (pH = 7.4): 0.43855408
• Log P: 1.4423281
• 摩尔折射率: 131.5064 cm^3
• 极化性: 50.863014 Å^3
• 极化表面积: 91.78 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: 7
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.47
• 极化表面积: 91.78 Å^2
• 可自由旋转的化学键: 6