(1S,6R)-9-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 651550
• 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)COc1c(F)cccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C18H19FN4O3/c19-14-3-1-2-4-16(14)26-10-11-7-15(22-21-11)18(25)23-12-5-6-13(23)9-20-17(24)8-12/h1-4,7,12-13H,5-6,8-10H2,(H,20,24)(H,21,22)/t12-,13+/m1/s1
• InChIKey: CTWIPLHZWODTAH-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-({5-[(2-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: 10.073379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0763011
• LogD (pH = 7.4): 1.0754158
• Log P: 1.0763136
• 摩尔折射率: 91.8302 cm^3
• 极化性: 34.50669 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: -1.43
• LOG S: -1.9
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4