(1R,5R)-N,N-dimethyl-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 453370
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: N1(C(=O)c2cc3n(nnn3)cc2)[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)C(=O)c1ccn2c(c1)nnn2)N(C)C
• InChI: InChI=1S/C16H21N7O2/c1-20(2)16(25)21-8-11-3-4-13(10-21)22(9-11)15(24)12-5-6-23-14(7-12)17-18-19-23/h5-7,11,13H,3-4,8-10H2,1-2H3/t11-,13+/m0/s1
• InChIKey: SWUOXPRDPBRXQT-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.14116889
• LogD (pH = 7.4): -0.14116833
• Log P: -0.14116833
• 摩尔折射率: 103.6354 cm^3
• 极化性: 33.77183 Å^3
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.9
• LOG S: -2.25
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 1