(1S,5R)-3-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 379506
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: C1(=O)N([C@H]2CN(Cc3c(n[nH]c3)c3ccc(cc3)F)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O2/c1-27-9-8-25-18-7-4-15(20(25)26)11-24(13-18)12-16-10-22-23-19(16)14-2-5-17(21)6-3-14/h2-3,5-6,10,15,18H,4,7-9,11-13H2,1H3,(H,22,23)/t15-,18+/m0/s1
• InChIKey: HCRARIAGGLOILX-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.501374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15935121
• LogD (pH = 7.4): 1.5685513
• Log P: 2.1052985
• 摩尔折射率: 101.8569 cm^3
• 极化性: 39.95907 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.21
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6