(1R,5R)-N,N-dimethyl-6-(2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 753867
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N1[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C17H23N7O3/c1-21(2)17(26)22-7-12-3-4-13(9-22)23(8-12)16(25)10-27-15-6-5-14-19-18-11-24(14)20-15/h5-6,11-13H,3-4,7-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: AGQVRNSWAXCLBK-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.479303
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9944423
• LogD (pH = 7.4): -0.9943939
• Log P: -0.9943933
• 摩尔折射率: 109.0795 cm^3
• 极化性: 36.512676 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.65
• LOG S: -2.68
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 3