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

• ChemBase编号: 469105
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OC)CCc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OC)CCc1ccccc1
• InChI: InChI=1S/C26H33N3O4/c1-32-19-18-28-24(30)26(29(25(28)31)15-12-21-6-4-3-5-7-21)13-16-27(17-14-26)20-22-8-10-23(33-2)11-9-22/h3-11H,12-20H2,1-2H3
• InChIKey: NKAGOJOVYZPDFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.067467764
• LogD (pH = 7.4): 1.6882447
• Log P: 2.7850456
• 摩尔折射率: 127.8173 cm^3
• 极化性: 49.556095 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.46
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7