2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 480831
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(CC(=O)N2CCNCC2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCNCC1)CN1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H34N4O/c27-22(25-13-10-23-11-14-25)18-26-16-20-8-9-21(26)17-24(15-20)12-4-7-19-5-2-1-3-6-19/h1-3,5-6,20-21,23H,4,7-18H2/t20-,21+/m0/s1
• InChIKey: LAWHEJLOXUYEGS-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-(piperazin-1-yl)ethanone
• 别名: (1S*,5R*)-6-(2-oxo-2-piperazin-1-ylethyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Log P: 1.6475426
• 摩尔折射率: 110.2838 cm^3
• 极化性: 43.33369 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0843267
• LogD (pH = 7.4): -1.0942311

Provided by Chembridge

• Log P: 2.43
• LOG S: -3.98
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1