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

• ChemBase编号: 677160
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: N1(C(=O)Cc2cnccc2)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)Cc1cccnc1
• InChI: InChI=1S/C16H21N3O2/c1-12(20)18-9-14-4-5-15(11-18)19(10-14)16(21)7-13-3-2-6-17-8-13/h2-3,6,8,14-15H,4-5,7,9-11H2,1H3/t14-,15+/m0/s1
• InChIKey: IZINSQYVXWBMHQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-3-yl)ethanone
• 别名: (1S*,5R*)-3-acetyl-6-(3-pyridinylacetyl)-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): -0.4032028
• LogD (pH = 7.4): -0.3233156
• Log P: -0.32216874
• 摩尔折射率: 78.967 cm^3
• 极化性: 30.652876 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.05
• LOG S: -1.35
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2