(1S,6R)-9-{2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 590783
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: N1([C@H]2CC(=O)N(C[C@@H]1CC2)C)C(=O)COCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)COCC(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C18H21FN4O3/c1-22-8-13-4-3-12(7-17(22)24)23(13)18(25)10-26-9-16-20-14-5-2-11(19)6-15(14)21-16/h2,5-6,12-13H,3-4,7-10H2,1H3,(H,20,21)/t12-,13+/m1/s1
• InChIKey: KYBWPLZRRGOOJV-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[(5-fluoro-1H-benzimidazol-2-yl)methoxy]acetyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 11.262709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10566476
• LogD (pH = 7.4): 0.17769395
• Log P: 0.17875418
• 摩尔折射率: 91.0912 cm^3
• 极化性: 36.257866 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 1.36
• LOG S: -2.99
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4