6-[4-(5-methylfuran-2-yl)benzoyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 325107
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: C12(C(C1)C(=O)Nc1cc(N3C(=O)NCC3)ccc1)CCN(C(=O)c1ccc(c3oc(cc3)C)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)c1ccc(o1)C)Nc1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C29H30N4O4/c1-19-5-10-25(37-19)20-6-8-21(9-7-20)27(35)32-14-11-29(12-15-32)18-24(29)26(34)31-22-3-2-4-23(17-22)33-16-13-30-28(33)36/h2-10,17,24H,11-16,18H2,1H3,(H,30,36)(H,31,34)
• InChIKey: YWMZPRRKZUTJDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(5-methylfuran-2-yl)benzoyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[4-(5-methylfuran-2-yl)benzoyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[4-(5-methyl-2-furyl)benzoyl]-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): 2.6294062
• LogD (pH = 7.4): 2.6294062
• Log P: 2.6294065
• 摩尔折射率: 141.0706 cm^3
• 极化性: 53.932114 Å^3
• 极化表面积: 94.89 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: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -8.27
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 5