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

• ChemBase编号: 366425
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(nc(c(o1)C)CN1[C@H]2CC(=O)NC[C@@H]1CC2)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1[C@@H]2CNC(=O)C[C@H]1CC2)F
• InChI: InChI=1S/C19H22FN3O3/c1-11-17(10-23-12-3-4-13(23)9-21-18(24)7-12)22-19(26-11)15-8-14(25-2)5-6-16(15)20/h5-6,8,12-13H,3-4,7,9-10H2,1-2H3,(H,21,24)/t12-,13+/m1/s1
• InChIKey: PLBROYQTNUAZKW-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.346486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76985186
• LogD (pH = 7.4): 0.98552656
• Log P: 1.6329043
• 摩尔折射率: 104.1341 cm^3
• 极化性: 36.576344 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.67
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4