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

• ChemBase编号: 836741
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)C(=O)COCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)COCc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-22(17-27-16-18-5-2-1-3-6-18)25-14-20-8-9-21(25)15-24(13-20)12-19-7-4-10-23-11-19/h1-7,10-11,20-21H,8-9,12-17H2/t20-,21+/m0/s1
• InChIKey: JOCJWOJIPHSCNE-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(benzyloxy)acetyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 19.761585
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3855001
• LogD (pH = 7.4): 1.3454002
• Log P: 1.8914218
• 摩尔折射率: 105.6525 cm^3
• 极化性: 41.24567 Å^3
• 极化表面积: 45.67 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: 2.47
• LOG S: -2.67
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6