6-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 382683
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: C12(C(C1)C(=O)Nc1ccccc1)CCN(C(=O)c1cc(N3C(=O)NCC3)c(cc1)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(c(c1)N1CCNC1=O)C)Nc1ccccc1
• InChI: InChI=1S/C25H28N4O3/c1-17-7-8-18(15-21(17)29-14-11-26-24(29)32)23(31)28-12-9-25(10-13-28)16-20(25)22(30)27-19-5-3-2-4-6-19/h2-8,15,20H,9-14,16H2,1H3,(H,26,32)(H,27,30)
• InChIKey: USXTXTZPUNXHOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[4-methyl-3-(2-oxo-1-imidazolidinyl)benzoyl]-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.001378
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2357943
• LogD (pH = 7.4): 2.2357943
• Log P: 2.2357945
• 摩尔折射率: 123.435 cm^3
• 极化性: 46.12706 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.54
• LOG S: -6.58
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4