1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]pentane-1,2-dione

• ChemBase编号: 851649
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: N1(C(=O)C(=O)CCC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: CCCC(=O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN2O2/c1-2-3-18(23)19(24)22-12-15-6-9-17(22)13-21(11-15)10-14-4-7-16(20)8-5-14/h4-5,7-8,15,17H,2-3,6,9-13H2,1H3/t15-,17+/m0/s1
• InChIKey: LYNWHNFBJCRTTE-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]pentane-1,2-dione
• IUPAC传统名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]pentane-1,2-dione
• 别名: 1-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-1-oxo-2-pentanone

理论计算性质

JChem

• Acid pKa: 19.9388
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4575863
• LogD (pH = 7.4): 2.9327047
• Log P: 3.1357687
• 摩尔折射率: 91.5337 cm^3
• 极化性: 35.27956 Å^3
• 极化表面积: 40.62 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: 1.91
• LOG S: -3.25
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5