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

• ChemBase编号: 687264
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: N1(C(=O)c2cc3n(nnn3)cc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C17H19N7OS/c25-17(13-3-4-24-16(5-13)19-20-21-24)23-7-12-1-2-15(23)9-22(6-12)8-14-10-26-11-18-14/h3-5,10-12,15H,1-2,6-9H2/t12-,15+/m0/s1
• InChIKey: KOMSXPKCDBKQGH-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 7-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-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): 0.07066374
• LogD (pH = 7.4): 0.94525284
• Log P: 0.98286855
• 摩尔折射率: 110.1929 cm^3
• 极化性: 36.61191 Å^3
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.05
• LOG S: -2.31
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 3