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

• ChemBase编号: 786514
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: N1(C(=O)[C@@H]2CN(c3c4c(onc4C)ncn3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C17H18N6O2S/c1-10-14-15(18-8-19-16(14)25-21-10)22-4-11-2-3-13(6-22)23(17(11)24)5-12-7-26-9-20-12/h7-9,11,13H,2-6H2,1H3/t11-,13+/m0/s1
• InChIKey: SNYBAVBTOPXXHB-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.853142
• LogD (pH = 7.4): 0.8568524
• Log P: 0.85689986
• 摩尔折射率: 96.6217 cm^3
• 极化性: 36.23296 Å^3
• 极化表面积: 88.25 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: -0.64
• LOG S: -2.66
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 3