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

• ChemBase编号: 589391
• 分子式: C17H17FN4O2S
• 平均质量: 360.4058832
• 单一同位素质量: 360.10562502
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(F)cnc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Fc1cncc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H17FN4O2S/c18-13-3-12(4-19-5-13)16(23)21-6-11-1-2-15(8-21)22(17(11)24)7-14-9-25-10-20-14/h3-5,9-11,15H,1-2,6-8H2/t11-,15+/m0/s1
• InChIKey: KHVSVBRCDNWJGE-XHDPSFHLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-fluoropyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-fluoropyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-fluoropyridin-3-yl)carbonyl]-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): 0.4185141
• LogD (pH = 7.4): 0.41867325
• Log P: 0.41867527
• 摩尔折射率: 89.8328 cm^3
• 极化性: 33.928043 Å^3
• 极化表面积: 66.4 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: -0.85
• LOG S: -2.41
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3