1-[(1R,5R)-6-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 594645
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: n1(ncc(c1)CN1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C19H23FN4O/c1-14(25)22-9-15-2-5-19(13-22)23(10-15)11-16-8-21-24(12-16)18-6-3-17(20)4-7-18/h3-4,6-8,12,15,19H,2,5,9-11,13H2,1H3/t15-,19+/m0/s1
• InChIKey: ACZOLCLKZARHSS-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47294474
• LogD (pH = 7.4): 1.2538071
• Log P: 1.787263
• 摩尔折射率: 95.3215 cm^3
• 极化性: 36.747116 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.86
• LOG S: -3.29
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3