1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one

• ChemBase编号: 354526
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CN(CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C23H30N4O/c1-25(16-21-9-5-6-12-24-21)18-23(28)27-15-20-10-11-22(17-27)26(14-20)13-19-7-3-2-4-8-19/h2-9,12,20,22H,10-11,13-18H2,1H3/t20-,22-/m1/s1
• InChIKey: KFKSHDGOQFYZIY-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
• 别名: 2-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-N-methyl-2-oxo-N-(pyridin-2-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2450535
• LogD (pH = 7.4): 0.85176915
• Log P: 2.0385137
• 摩尔折射率: 112.1059 cm^3
• 极化性: 43.939674 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.79
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6