2-(benzyloxy)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 471538
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)C(=O)COCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)COCc1ccccc1
• InChI: InChI=1S/C20H25N3O2S/c24-20(13-25-12-16-4-2-1-3-5-16)23-9-17-6-7-19(23)11-22(8-17)10-18-14-26-15-21-18/h1-5,14-15,17,19H,6-13H2/t17-,19+/m0/s1
• InChIKey: GZONPOAIWUUAIX-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(benzyloxy)acetyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 19.761585
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.758612
• LogD (pH = 7.4): 1.7912812
• Log P: 1.8493589
• 摩尔折射率: 102.4956 cm^3
• 极化性: 39.921276 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.77
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6