2-{[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile

• ChemBase编号: 600551
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1c(C#N)cccc1)Cc1ncsc1
• Canonical SMILES: N#Cc1ccccc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H20N4OS/c20-7-14-3-1-2-4-15(14)8-22-9-16-5-6-18(11-22)23(19(16)24)10-17-12-25-13-21-17/h1-4,12-13,16,18H,5-6,8-11H2/t16-,18+/m0/s1
• InChIKey: NXWOFCVXSUUBSS-FUHWJXTLSA-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]nonan-3-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile
• 别名: 2-{[(1S*,5R*)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6027532
• LogD (pH = 7.4): 1.8795795
• Log P: 1.9931463
• 摩尔折射率: 97.1658 cm^3
• 极化性: 37.378292 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.83
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 4