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

• ChemBase编号: 834588
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: N1(C(=O)C)C[C@@H]2N(Cc3c(nccc3)N)C[C@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccnc1N
• InChI: InChI=1S/C15H22N4O/c1-11(20)18-7-12-4-5-14(10-18)19(8-12)9-13-3-2-6-17-15(13)16/h2-3,6,12,14H,4-5,7-10H2,1H3,(H2,16,17)/t12-,14+/m0/s1
• InChIKey: LKIMUMYFSJAOEH-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-[(2-aminopyridin-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-[(2-aminopyridin-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 3-{[(1R*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2560036
• LogD (pH = 7.4): -0.47956967
• Log P: 0.1066018
• 摩尔折射率: 79.6004 cm^3
• 极化性: 30.259068 Å^3
• 极化表面积: 62.46 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: 1
• Log P: 0.31
• LOG S: -2.78
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 2