(1S,6R)-9-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 845996
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: n1(nc(cc1C)C)c1c(CN2[C@H]3CC(=O)NC[C@@H]2CC3)cc(cc1)F
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C19H23FN4O/c1-12-7-13(2)24(22-12)18-6-3-15(20)8-14(18)11-23-16-4-5-17(23)10-21-19(25)9-16/h3,6-8,16-17H,4-5,9-11H2,1-2H3,(H,21,25)/t16-,17+/m1/s1
• InChIKey: NXPXZAFIXHVFKC-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.648461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8490515
• LogD (pH = 7.4): 0.91436875
• Log P: 1.9596307
• 摩尔折射率: 95.3353 cm^3
• 极化性: 36.590958 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.89
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3