(1S,6R)-3-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 652185
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: c1(C(=O)N2C[C@H]3N[C@@H](CC2)CC3)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C17H19FN4O/c18-12-3-1-2-11(8-12)16-15(9-19-21-16)17(23)22-7-6-13-4-5-14(10-22)20-13/h1-3,8-9,13-14,20H,4-7,10H2,(H,19,21)/t13-,14+/m1/s1
• InChIKey: FGSHFAGUZKOYNT-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-3-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-3-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• Acid pKa: 10.282042
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4357495
• LogD (pH = 7.4): -1.128869
• Log P: 1.0776886
• 摩尔折射率: 86.1 cm^3
• 极化性: 33.537605 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.15
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2