N-(1-{2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl}-1H-pyrazol-4-yl)furan-2-carboxamide

• ChemBase编号: 333064
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)c2occc2)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)Cn1ncc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C17H20N4O3/c22-16(21-9-12-3-1-4-14(21)7-12)11-20-10-13(8-18-20)19-17(23)15-5-2-6-24-15/h2,5-6,8,10,12,14H,1,3-4,7,9,11H2,(H,19,23)/t12-,14+/m1/s1
• InChIKey: ZHMDYPMRHMGVSA-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl}-1H-pyrazol-4-yl)furan-2-carboxamide
• IUPAC传统名: N-(1-{2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl}pyrazol-4-yl)furan-2-carboxamide
• 别名: N-(1-{2-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 12.020578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.91775495
• LogD (pH = 7.4): 0.91776186
• Log P: 0.91777194
• 摩尔折射率: 99.7392 cm^3
• 极化性: 33.0043 Å^3
• 极化表面积: 80.37 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -3.04
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4