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

• ChemBase编号: 448794
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(NC(=O)C)cc1)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)NC(=O)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H32N4O4/c1-4-30-25(33)29(18-21-6-5-7-23(16-21)34-3)24(32)26(30)12-14-28(15-13-26)17-20-8-10-22(11-9-20)27-19(2)31/h5-11,16H,4,12-15,17-18H2,1-3H3,(H,27,31)
• InChIKey: BFOFTQMPRSEBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({1-ethyl-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-ethyl-3-[(3-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)phenyl]acetamide
• 别名: N-(4-{[1-ethyl-3-(3-methoxybenzyl)-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): -0.78934044
• LogD (pH = 7.4): 0.9495426
• Log P: 2.1378782
• 摩尔折射率: 131.6304 cm^3
• 极化性: 50.062847 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -4.49
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5