(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-carboxamide

• ChemBase编号: 722095
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc(=O)n2c([nH]1)ncn2)N(C)C
• InChI: InChI=1S/C16H23N7O2/c1-20(2)16(25)22-7-11-3-4-13(9-22)21(6-11)8-12-5-14(24)23-15(19-12)17-10-18-23/h5,10-11,13H,3-4,6-9H2,1-2H3,(H,17,18,19)/t11-,13-/m1/s1
• InChIKey: OZMWFCKQZUCCEP-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-carboxamide
• 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-carboxamide
• 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-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 89.84 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.26

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.419968
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8215284
• LogD (pH = 7.4): -0.49545142
• Log P: -0.36417815
• 摩尔折射率: 95.9234 cm^3
• 极化性: 34.74452 Å^3
• 极化表面积: 86.6 Å^2