(1R,5R)-N,N-dimethyl-6-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 660279
• 分子式: C15H23N7O3S
• 平均质量: 381.45322
• 单一同位素质量: 381.15830863
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3cc(=O)n4c(ncn4)[nH]3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=c1cc(CN2C[C@H]3CC[C@@H]2CN(C3)S(=O)(=O)N(C)C)[nH]c2n1ncn2
• InChI: InChI=1S/C15H23N7O3S/c1-19(2)26(24,25)21-7-11-3-4-13(9-21)20(6-11)8-12-5-14(23)22-15(18-12)16-10-17-22/h5,10-11,13H,3-4,6-9H2,1-2H3,(H,16,17,18)/t11-,13-/m1/s1
• InChIKey: PTYNIJNICKAGQB-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-({7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.419747
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.9922209
• LogD (pH = 7.4): -1.0388944
• Log P: -0.9916482
• 摩尔折射率: 99.6224 cm^3
• 极化性: 37.43773 Å^3
• 极化表面积: 103.67 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: 6
• 质子供体: 1
• Log P: -1.0
• LOG S: -1.43
• 极化表面积: 106.91 Å^2
• 可自由旋转的化学键: 2