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

• ChemBase编号: 582049
• 分子式: C27H27N5O4
• 平均质量: 485.53438
• 单一同位素质量: 485.20630437
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N1CCC2(C(C2)C(=O)Nc2cc(N3C(=O)NCC3)ccc2)CC1
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)N1CCC2(CC1)CC2C(=O)Nc1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C27H27N5O4/c33-24(29-19-7-4-8-20(15-19)32-14-11-28-26(32)35)21-17-27(21)9-12-31(13-10-27)25(34)23-16-22(30-36-23)18-5-2-1-3-6-18/h1-8,15-16,21H,9-14,17H2,(H,28,35)(H,29,33)
• InChIKey: IXVDNMNNTQECOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.704477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0399952
• LogD (pH = 7.4): 2.0399952
• Log P: 2.0399954
• 摩尔折射率: 134.4775 cm^3
• 极化性: 51.309177 Å^3
• 极化表面积: 107.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -7.29
• 极化表面积: 107.78 Å^2
• 可自由旋转的化学键: 5