N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide

• ChemBase编号: 444550
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)CN1C[C@@H]2CC[C@H](CC1=O)N2)C
• InChI: InChI=1S/C20H24FN5O2/c1-24(10-14-9-22-26(11-14)18-6-2-15(21)3-7-18)20(28)13-25-12-17-5-4-16(23-17)8-19(25)27/h2-3,6-7,9,11,16-17,23H,4-5,8,10,12-13H2,1H3/t16-,17+/m1/s1
• InChIKey: YSZVBEJTVJDRBE-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 19.462389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6219451
• LogD (pH = 7.4): -1.8012817
• Log P: 0.58772016
• 摩尔折射率: 102.8963 cm^3
• 极化性: 39.82595 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.7
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5