N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 757918
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C17H20FN3O/c1-10-4-2-7-14-20-15(16(18)21(10)14)17(22)19-13-9-8-11-5-3-6-12(11)13/h2,4,7,11-13H,3,5-6,8-9H2,1H3,(H,19,22)/t11-,12-,13-/m0/s1
• InChIKey: WTYGBRRJDKEBCU-AVGNSLFASA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-5-methyl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.708102
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.438198
• LogD (pH = 7.4): 2.43826
• Log P: 2.43828
• 摩尔折射率: 83.0923 cm^3
• 极化性: 30.853075 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.15
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 2