1-[(1R,5R)-6-[(6-methylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 746426
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1nc(ccc1)C
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(n1)C
• InChI: InChI=1S/C16H23N3O/c1-12-4-3-5-15(17-12)10-19-9-14-6-7-16(19)11-18(8-14)13(2)20/h3-5,14,16H,6-11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: XYZWFVANDPUIEV-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-[(6-methylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-[(6-methylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-[(6-methyl-2-pyridinyl)methyl]-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): -1.2527428
• LogD (pH = 7.4): 0.2959916
• Log P: 0.5539123
• 摩尔折射率: 78.6558 cm^3
• 极化性: 30.884098 Å^3
• 极化表面积: 36.44 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: 0.88
• LOG S: -0.65
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2