(1S,5R)-3-(pyrazin-2-yl)-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 786544
• 分子式: C17H18N8O
• 平均质量: 350.37782
• 单一同位素质量: 350.16035724
• SMILES: c1(C(=O)N2[C@H]3CN(c4nccnc4)C[C@@H](C2)CC3)cn2c(nnn2)cc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C17H18N8O/c26-17(13-2-4-15-20-21-22-25(15)10-13)24-9-12-1-3-14(24)11-23(8-12)16-7-18-5-6-19-16/h2,4-7,10,12,14H,1,3,8-9,11H2/t12-,14+/m0/s1
• InChIKey: XBBOAXDLKCXYAD-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyrazin-2-yl)-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyrazin-2-yl)-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 6-{[(1S*,5R*)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}tetrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5682543
• LogD (pH = 7.4): 0.56836224
• Log P: 0.5683636
• 摩尔折射率: 107.3923 cm^3
• 极化性: 34.809772 Å^3
• 极化表面积: 92.41 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: 0
• Log P: -0.89
• LOG S: -2.31
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 2