2-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 568795
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(c(=O)c(c[nH]3)C)C)C[C@H](C1)CC2)C
• Canonical SMILES: O=c1c(C)c[nH]c(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H25N3O3S/c1-11-6-17-15(12(2)16(11)20)10-18-7-13-4-5-14(18)9-19(8-13)23(3,21)22/h6,13-14H,4-5,7-10H2,1-3H3,(H,17,20)/t13-,14-/m1/s1
• InChIKey: VJNLVLLAUOPMEW-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.837645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.191473
• LogD (pH = 7.4): -0.01750744
• Log P: 0.067900784
• 摩尔折射率: 91.1639 cm^3
• 极化性: 35.60046 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.61
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2