(1S,5R)-3-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 763623
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C20H23FN4O2/c1-2-9-25-14-8-7-13(19(25)26)11-24(12-14)20(27)18-10-17(22-23-18)15-5-3-4-6-16(15)21/h3-6,10,13-14H,2,7-9,11-12H2,1H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: PQYYQEVQAYDAGG-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.045538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3080733
• LogD (pH = 7.4): 2.2987275
• Log P: 2.308201
• 摩尔折射率: 100.2926 cm^3
• 极化性: 38.765575 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.2
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4