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

• ChemBase编号: 768020
• 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)c3cc(C#N)ccc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H18N4O2S/c20-7-13-2-1-3-14(6-13)18(24)22-8-15-4-5-17(10-22)23(19(15)25)9-16-11-26-12-21-16/h1-3,6,11-12,15,17H,4-5,8-10H2/t15-,17+/m0/s1
• InChIKey: DVOJZZLLRDZSFN-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile
• IUPAC传统名: 3-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile
• 别名: 3-{[(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: 36.888004 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: -0.31
• LOG S: -3.18
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 3