(1S,5R)-3-(pyrimidin-2-yl)-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 683657
• 分子式: C17H18N8O
• 平均质量: 350.37782
• 单一同位素质量: 350.16035724
• SMILES: N1(C(=O)c2cc3n(nnn3)cc2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C17H18N8O/c26-16(13-4-7-25-15(8-13)20-21-22-25)24-10-12-2-3-14(24)11-23(9-12)17-18-5-1-6-19-17/h1,4-8,12,14H,2-3,9-11H2/t12-,14+/m0/s1
• InChIKey: HAHRNNPMNXXJFV-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyrimidin-2-yl)-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyrimidin-2-yl)-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 7-{[(1S*,5R*)-3-(2-pyrimidinyl)-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): 1.1623724
• LogD (pH = 7.4): 1.1644994
• Log P: 1.1645266
• 摩尔折射率: 108.0029 cm^3
• 极化性: 34.814953 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: -0.02
• LOG S: -3.05
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 2