2-[4-(hydroxymethyl)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 702239
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C22H27N3O2/c26-16-18-5-3-17(4-6-18)10-22(27)25-14-20-7-8-21(25)15-24(13-20)12-19-2-1-9-23-11-19/h1-6,9,11,20-21,26H,7-8,10,12-16H2/t20-,21+/m0/s1
• InChIKey: HNSWCTGGHRYRLY-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-[4-(hydroxymethyl)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (4-{2-oxo-2-[(1S*,5R*)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}phenyl)methanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.00748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9986205
• LogD (pH = 7.4): 0.75753915
• Log P: 1.4080603
• 摩尔折射率: 106.1243 cm^3
• 极化性: 41.16828 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.37
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5