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

• ChemBase编号: 729254
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CN(CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C23H30N4O/c1-25(13-20-8-5-11-24-12-20)18-23(28)27-16-21-9-10-22(27)17-26(15-21)14-19-6-3-2-4-7-19/h2-8,11-12,21-22H,9-10,13-18H2,1H3/t21-,22+/m0/s1
• InChIKey: OUWANJIOMVQKPP-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.956543
• LogD (pH = 7.4): 0.72543955
• Log P: 1.9570419
• 摩尔折射率: 112.6281 cm^3
• 极化性: 43.938816 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