6-(3,4-difluorobenzoyl)-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 398708
• 分子式: C22H23F2N3O2
• 平均质量: 399.4337264
• 单一同位素质量: 399.17583343
• SMILES: C12(C(C1)C(=O)NCc1nc(ccc1)C)CCN(C(=O)c1cc(c(cc1)F)F)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(c(c1)F)F)NCc1cccc(n1)C
• InChI: InChI=1S/C22H23F2N3O2/c1-14-3-2-4-16(26-14)13-25-20(28)17-12-22(17)7-9-27(10-8-22)21(29)15-5-6-18(23)19(24)11-15/h2-6,11,17H,7-10,12-13H2,1H3,(H,25,28)
• InChIKey: XHXJCXKLFBPXGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,4-difluorobenzoyl)-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(3,4-difluorobenzoyl)-N-[(6-methylpyridin-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3,4-difluorobenzoyl)-N-[(6-methyl-2-pyridinyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.540956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8030653
• LogD (pH = 7.4): 1.888264
• Log P: 1.8894693
• 摩尔折射率: 104.2099 cm^3
• 极化性: 39.337357 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.05
• LOG S: -5.82
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4