N-(4-{[1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}phenyl)acetamide

• ChemBase编号: 391965
• 分子式: C27H34N4O5
• 平均质量: 494.58266
• 单一同位素质量: 494.25292021
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(NC(=O)C)cc1)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)NC(=O)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H34N4O5/c1-20(32)28-23-9-7-21(8-10-23)18-29-13-11-27(12-14-29)25(33)30(26(34)31(27)15-16-35-2)19-22-5-4-6-24(17-22)36-3/h4-10,17H,11-16,18-19H2,1-3H3,(H,28,32)
• InChIKey: JNRMBOWEFHRMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[3-(3-methoxybenzyl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.193123
• LogD (pH = 7.4): 0.5457602
• Log P: 1.7340947
• 摩尔折射率: 137.9253 cm^3
• 极化性: 52.60775 Å^3
• 极化表面积: 91.42 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: 1.76
• LOG S: -4.04
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 7