6-(2,5-dimethylbenzoyl)-N-[3-(2-oxoimidazolidin-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 598775
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: C12(C(C1)C(=O)Nc1cc(N3C(=O)NCC3)ccc1)CCN(C(=O)c1c(ccc(c1)C)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cc(C)ccc1C)Nc1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C26H30N4O3/c1-17-6-7-18(2)21(14-17)24(32)29-11-8-26(9-12-29)16-22(26)23(31)28-19-4-3-5-20(15-19)30-13-10-27-25(30)33/h3-7,14-15,22H,8-13,16H2,1-2H3,(H,27,33)(H,28,31)
• InChIKey: BYBMHKLWWPITJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylbenzoyl)-N-[3-(2-oxoimidazolidin-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(2,5-dimethylbenzoyl)-N-[3-(2-oxoimidazolidin-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2,5-dimethylbenzoyl)-N-[3-(2-oxo-1-imidazolidinyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.704477
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7492156
• LogD (pH = 7.4): 2.7492156
• Log P: 2.7492158
• 摩尔折射率: 128.4762 cm^3
• 极化性: 47.889397 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: 1.49
• LOG S: -7.14
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4