1-{4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 840202
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-17(26)23-11-9-20(10-12-23)22(27)25-15-19-7-8-21(16-25)24(14-19)13-18-5-3-2-4-6-18/h2-6,19-21H,7-16H2,1H3/t19-,21-/m1/s1
• InChIKey: AOTNPDPPJQZELV-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]piperidin-1-yl}ethanone
• 别名: (1R*,5R*)-3-[(1-acetylpiperidin-4-yl)carbonyl]-6-benzyl-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): -1.6010908
• LogD (pH = 7.4): 0.15057176
• Log P: 1.2722628
• 摩尔折射率: 106.7409 cm^3
• 极化性: 41.547607 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.52
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3