5-acetyl-3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 455033
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: c1(C(=O)N2[C@H]3CN(S(=O)(=O)C)C[C@@H](C2)CC3)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H23N3O5S/c1-10-14(11(2)21)6-15(16(22)18-10)17(23)20-8-12-4-5-13(20)9-19(7-12)26(3,24)25/h6,12-13H,4-5,7-9H2,1-3H3,(H,18,22)/t12-,13+/m0/s1
• InChIKey: JKDAUTBYFYBGEA-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.188853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6496031
• LogD (pH = 7.4): -1.6502197
• Log P: -1.6495945
• 摩尔折射率: 96.8483 cm^3
• 极化性: 37.29478 Å^3
• 极化表面积: 103.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.14
• LOG S: -2.32
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 2