3-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 404864
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CN2C(=O)OCC2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)CN1CCOC1=O
• InChI: InChI=1S/C21H29N3O3/c25-20(16-23-11-12-27-21(23)26)24-14-18-8-9-19(24)15-22(13-18)10-4-7-17-5-2-1-3-6-17/h1-3,5-6,18-19H,4,7-16H2/t18-,19+/m0/s1
• InChIKey: NUPNCMNLWJELFS-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-oxo-2-[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.33883
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3525941
• LogD (pH = 7.4): 0.2314787
• Log P: 1.8581315
• 摩尔折射率: 103.4542 cm^3
• 极化性: 40.33065 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.16
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6