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

• ChemBase编号: 583265
• 分子式: C14H18N6O3S
• 平均质量: 350.39612
• 单一同位素质量: 350.11610947
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc4n(nnn4)cc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C14H18N6O3S/c1-24(22,23)18-7-10-2-3-12(9-18)19(8-10)14(21)11-4-5-20-13(6-11)15-16-17-20/h4-6,10,12H,2-3,7-9H2,1H3/t10-,12+/m0/s1
• InChIKey: FBQYIVICBSXODF-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 7-{[(1R*,5R*)-3-(methylsulfonyl)-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): -0.7599362
• LogD (pH = 7.4): -0.7599361
• Log P: -0.7599361
• 摩尔折射率: 98.7663 cm^3
• 极化性: 33.11903 Å^3
• 极化表面积: 100.77 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: 6
• 质子供体: 0
• Log P: -1.27
• LOG S: -1.98
• 极化表面积: 100.77 Å^2
• 可自由旋转的化学键: 1