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

• ChemBase编号: 565757
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)CN2C(=O)CCCC2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)CN1CCCCC1=O
• InChI: InChI=1S/C23H33N3O2/c27-22-10-4-5-14-25(22)18-23(28)26-16-20-11-12-21(26)17-24(15-20)13-6-9-19-7-2-1-3-8-19/h1-3,7-8,20-21H,4-6,9-18H2/t20-,21+/m0/s1
• InChIKey: PPIXCKUHGRBVHY-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.429344
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1287888
• LogD (pH = 7.4): 0.45528415
• Log P: 2.081937
• 摩尔折射率: 111.2959 cm^3
• 极化性: 43.316044 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.58
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6