1-[(1S,5R)-6-(9H-fluorene-9-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 762918
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: C(=O)(N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2)C1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(C1c2ccccc2c2c1cccc2)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C23H24N2O2/c1-15(26)24-12-16-10-11-17(14-24)25(13-16)23(27)22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-9,16-17,22H,10-14H2,1H3/t16-,17+/m0/s1
• InChIKey: NHNPCZLAQOAKOK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(9H-fluorene-9-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(9H-fluorene-9-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-(9H-fluoren-9-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.807422
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2462733
• LogD (pH = 7.4): 2.2462735
• Log P: 2.2462735
• 摩尔折射率: 104.8716 cm^3
• 极化性: 41.77598 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -5.59
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1