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

• ChemBase编号: 532570
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(NC(=O)C)cc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C25H30N4O4/c1-18(30)26-21-8-4-19(5-9-21)16-28-14-12-25(13-15-28)23(31)29(24(32)27(25)2)17-20-6-10-22(33-3)11-7-20/h4-11H,12-17H2,1-3H3,(H,26,30)
• InChIKey: RALXTBYWRRFHTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({3-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({3-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)phenyl]acetamide
• 别名: N-(4-{[3-(4-methoxybenzyl)-1-methyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1791972
• LogD (pH = 7.4): 0.55001414
• Log P: 1.7810702
• 摩尔折射率: 126.8818 cm^3
• 极化性: 48.223824 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -4.3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5