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

• ChemBase编号: 593762
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(n4nccc4)ccc(c3)F)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: Fc1ccc(c(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)n1cccn1
• InChI: InChI=1S/C22H27FN4O/c23-19-6-8-21(27-10-2-9-24-27)18(11-19)14-25-13-17-5-7-20(15-25)26(22(17)28)12-16-3-1-4-16/h2,6,8-11,16-17,20H,1,3-5,7,12-15H2/t17-,20+/m0/s1
• InChIKey: POEOBBKSAHYUAQ-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-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): 1.023815
• LogD (pH = 7.4): 2.703655
• Log P: 3.1259787
• 摩尔折射率: 107.2665 cm^3
• 极化性: 41.541473 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: 2.99
• LOG S: -4.54
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5