2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4H-chromen-4-one

• ChemBase编号: 529671
• 分子式: C18H20N2O5S
• 平均质量: 376.4268
• 单一同位素质量: 376.10929275
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(=O)c4c(o3)cccc4)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C18H20N2O5S/c1-26(23,24)19-9-12-6-7-13(11-19)20(10-12)18(22)17-8-15(21)14-4-2-3-5-16(14)25-17/h2-5,8,12-13H,6-7,9-11H2,1H3/t12-,13+/m0/s1
• InChIKey: OICLXNDYKRCDLI-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4H-chromen-4-one
• IUPAC传统名: 2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]chromen-4-one
• 别名: 2-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.093223
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.076655135
• LogD (pH = 7.4): 0.076655425
• Log P: 0.076655455
• 摩尔折射率: 95.9527 cm^3
• 极化性: 37.324 Å^3
• 极化表面积: 83.99 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: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.37
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 1