N-(3,4-difluorophenyl)-6-[4-(1H-imidazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 504633
• 分子式: C24H22F2N4O2
• 平均质量: 436.4538864
• 单一同位素质量: 436.1710824
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)F)F)CCN(C(=O)c1ccc(n3cncc3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)n1cncc1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C24H22F2N4O2/c25-20-6-3-17(13-21(20)26)28-22(31)19-14-24(19)7-10-29(11-8-24)23(32)16-1-4-18(5-2-16)30-12-9-27-15-30/h1-6,9,12-13,15,19H,7-8,10-11,14H2,(H,28,31)
• InChIKey: ZVEBBVHFWCHDQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-6-[4-(1H-imidazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,4-difluorophenyl)-6-[4-(imidazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,4-difluorophenyl)-6-[4-(1H-imidazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.70424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4752214
• LogD (pH = 7.4): 2.9180105
• Log P: 2.9505594
• 摩尔折射率: 127.1917 cm^3
• 极化性: 43.672367 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -6.88
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4