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

• ChemBase编号: 477042
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cn(nc1)c1cc(F)ccc1)CC1CC1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C21H25FN4O/c22-18-2-1-3-19(8-18)26-12-16(9-23-26)10-24-13-17-6-7-20(14-24)25(21(17)27)11-15-4-5-15/h1-3,8-9,12,15,17,20H,4-7,10-11,13-14H2/t17-,20+/m0/s1
• InChIKey: BFCFPOSSZGVQGY-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5642637
• LogD (pH = 7.4): 2.2492266
• Log P: 2.68141
• 摩尔折射率: 102.6655 cm^3
• 极化性: 39.703297 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.95
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5