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

• ChemBase编号: 549519
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4ncsc4)C[C@@H](C2)CC3)cn2c(nnn2)cc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C17H19N7OS/c25-17(13-2-4-16-19-20-21-24(16)7-13)23-6-12-1-3-15(23)9-22(5-12)8-14-10-26-11-18-14/h2,4,7,10-12,15H,1,3,5-6,8-9H2/t12-,15+/m0/s1
• InChIKey: IHXMDSMGWZYDNW-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-6-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-6-carbonyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 6-{[(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): 0.021468079
• LogD (pH = 7.4): 0.9403435
• Log P: 0.98286855
• 摩尔折射率: 110.1929 cm^3
• 极化性: 36.60989 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