(1S,5R)-3-(3-fluoropyridin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 537949
• 分子式: C16H17FN4OS
• 平均质量: 332.3957832
• 单一同位素质量: 332.1107104
• SMILES: N1(C(=O)[C@@H]2CN(c3c(F)cncc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)c1ccncc1F
• InChI: InChI=1S/C16H17FN4OS/c17-14-5-18-4-3-15(14)20-6-11-1-2-13(8-20)21(16(11)22)7-12-9-23-10-19-12/h3-5,9-11,13H,1-2,6-8H2/t11-,13+/m0/s1
• InChIKey: KMICPMFHAWKXNZ-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-fluoropyridin-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-fluoropyridin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-fluoro-4-pyridinyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.55778366
• LogD (pH = 7.4): 1.1953031
• Log P: 1.2287267
• 摩尔折射率: 85.3896 cm^3
• 极化性: 32.1692 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.15
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3