1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 551411
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(C(=O)CCc2cnccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)CCc1cccnc1
• InChI: InChI=1S/C22H27N3O/c26-22(11-9-18-7-4-12-23-13-18)25-16-20-8-10-21(17-25)24(15-20)14-19-5-2-1-3-6-19/h1-7,12-13,20-21H,8-11,14-17H2/t20-,21-/m1/s1
• InChIKey: MFHHXEWAKMBGTO-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: (1R*,5R*)-6-benzyl-3-(3-pyridin-3-ylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.41606513
• LogD (pH = 7.4): 1.4086448
• Log P: 2.6199787
• 摩尔折射率: 103.9094 cm^3
• 极化性: 40.572243 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.7
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5