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

• ChemBase编号: 342014
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: C12(C(C1)C(=O)Nc1cc(N3C(=O)NCC3)ccc1)CCN(C(=O)CCc1ccc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1CCC2(CC1)CC2C(=O)Nc1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C27H32N4O3/c1-19-5-7-20(8-6-19)9-10-24(32)30-14-11-27(12-15-30)18-23(27)25(33)29-21-3-2-4-22(17-21)31-16-13-28-26(31)34/h2-8,17,23H,9-16,18H2,1H3,(H,28,34)(H,29,33)
• InChIKey: JBCLERJFFMNQSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4-methylphenyl)propanoyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[3-(4-methylphenyl)propanoyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[3-(4-methylphenyl)propanoyl]-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): 2.6605284
• LogD (pH = 7.4): 2.6605284
• Log P: 2.6605287
• 摩尔折射率: 132.0874 cm^3
• 极化性: 50.020233 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: 1.27
• LOG S: -6.88
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6