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

• ChemBase编号: 860519
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: N1(C(=O)c2cc3n(nnn3)cc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C18H24N6O2/c25-18(14-3-6-24-17(9-14)19-20-21-24)23-11-13-1-2-16(23)12-22(10-13)15-4-7-26-8-5-15/h3,6,9,13,15-16H,1-2,4-5,7-8,10-12H2/t13-,16+/m0/s1
• InChIKey: NFNIRZUNGBJQCT-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(oxan-4-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-(oxan-4-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-(tetrahydro-2H-pyran-4-yl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6959038
• LogD (pH = 7.4): -1.0800331
• Log P: 0.47931683
• 摩尔折射率: 109.3696 cm^3
• 极化性: 36.5463 Å^3
• 极化表面积: 75.86 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: 1.09
• LOG S: -2.73
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 2