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

• ChemBase编号: 632636
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c2c(C)cccc2)ccc1)CC)CC(=O)N
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)c1ccccc1C)CC(=O)N
• InChI: InChI=1S/C25H30N4O3/c1-3-29-24(32)28(17-22(26)30)23(31)25(29)11-13-27(14-12-25)16-19-8-6-9-20(15-19)21-10-5-4-7-18(21)2/h4-10,15H,3,11-14,16-17H2,1-2H3,(H2,26,30)
• InChIKey: NOAWMGKGJMBTEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-8-{[3-(2-methylphenyl)phenyl]methyl}-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
• IUPAC传统名: 2-(1-ethyl-8-{[3-(2-methylphenyl)phenyl]methyl}-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
• 别名: 2-{1-ethyl-8-[(2'-methyl-3-biphenylyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.789078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0296118
• LogD (pH = 7.4): 0.56952363
• Log P: 2.1650534
• 摩尔折射率: 123.7758 cm^3
• 极化性: 48.826664 Å^3
• 极化表面积: 86.95 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.57
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 5