3-{2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 570101
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: N1(C(=O)CN2C(=O)OCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C19H24FN3O3/c20-16-4-1-14(2-5-16)9-21-10-15-3-6-17(12-21)23(11-15)18(24)13-22-7-8-26-19(22)25/h1-2,4-5,15,17H,3,6-13H2/t15-,17+/m0/s1
• InChIKey: YMTSRGAAHMFZBD-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.338829
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0206419
• LogD (pH = 7.4): 0.71276474
• Log P: 1.2676036
• 摩尔折射率: 94.3146 cm^3
• 极化性: 36.433014 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.66
• LOG S: -3.25
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4