N-(3,4-difluorophenyl)-6-(pyridine-2-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 583234
• 分子式: C20H19F2N3O2
• 平均质量: 371.3805664
• 单一同位素质量: 371.1445333
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)F)F)CCN(C(=O)c1ncccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccccn1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H19F2N3O2/c21-15-5-4-13(11-16(15)22)24-18(26)14-12-20(14)6-9-25(10-7-20)19(27)17-3-1-2-8-23-17/h1-5,8,11,14H,6-7,9-10,12H2,(H,24,26)
• InChIKey: XEIVYSIAMQZWJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-6-(pyridine-2-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,4-difluorophenyl)-6-(pyridine-2-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,4-difluorophenyl)-6-(2-pyridinylcarbonyl)-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): 2.3555572
• LogD (pH = 7.4): 2.3555725
• Log P: 2.355573
• 摩尔折射率: 96.7144 cm^3
• 极化性: 35.75338 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -5.51
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3