(1S,6R)-9-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 354760
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C18H19FN4O3/c19-11-2-1-3-15(6-11)26-10-12-7-16(22-21-12)18(25)23-13-4-5-14(23)9-20-17(24)8-13/h1-3,6-7,13-14H,4-5,8-10H2,(H,20,24)(H,21,22)/t13-,14+/m1/s1
• InChIKey: GAZOLNBNHQMOQW-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-({5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 10.073436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0763011
• LogD (pH = 7.4): 1.075416
• Log P: 1.0763136
• 摩尔折射率: 91.8302 cm^3
• 极化性: 34.506367 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: -1.33
• LOG S: -1.99
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4