(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-fluoropyridin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 596844
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: N1(C(=O)[C@@H]2CN(c3c(F)cncc3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)c1ccncc1F
• InChI: InChI=1S/C18H21FN4O2/c1-11-15(12(2)25-21-11)10-23-14-4-3-13(18(23)24)8-22(9-14)17-5-6-20-7-16(17)19/h5-7,13-14H,3-4,8-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: CSVUTSHHVYUCBD-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-fluoropyridin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-fluoropyridin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(3-fluoro-4-pyridinyl)-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): 0.51309675
• LogD (pH = 7.4): 1.1505165
• Log P: 1.183939
• 摩尔折射率: 91.8866 cm^3
• 极化性: 33.894016 Å^3
• 极化表面积: 62.47 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: 1.18
• LOG S: -2.72
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3