1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-cyclopentylethan-1-one

• ChemBase编号: 778962
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CC3CCCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)CC1CCCC1
• InChI: InChI=1S/C21H28N2O2/c24-20(12-16-6-4-5-7-16)23-14-17-10-11-19(23)15-22(13-17)21(25)18-8-2-1-3-9-18/h1-3,8-9,16-17,19H,4-7,10-15H2/t17-,19+/m0/s1
• InChIKey: QPINYGGWJNXGHH-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-cyclopentylethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-cyclopentylethanone
• 别名: (1S*,5R*)-3-benzoyl-6-(cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.772871
• LogD (pH = 7.4): 2.7728734
• Log P: 2.7728734
• 摩尔折射率: 98.2488 cm^3
• 极化性: 37.962715 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.87
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3