2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile

• ChemBase编号: 522178
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(C#N)cccc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H18N4O2S/c20-7-13-3-1-2-4-17(13)19(25)22-8-14-5-6-16(10-22)23(18(14)24)9-15-11-26-12-21-15/h1-4,11-12,14,16H,5-6,8-10H2/t14-,16+/m0/s1
• InChIKey: WXZUYDMCPCZXLA-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile
• IUPAC传统名: 2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile
• 别名: 2-{[(1S*,5R*)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3495983
• LogD (pH = 7.4): 1.3497401
• Log P: 1.3497419
• 摩尔折射率: 97.4949 cm^3
• 极化性: 36.89062 Å^3
• 极化表面积: 77.3 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: 4
• 质子供体: 0
• Log P: -0.72
• LOG S: -2.83
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 3