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

• ChemBase编号: 836441
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)CN(c2ccccc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)CN(c1ccccc1)C
• InChI: InChI=1S/C22H28N4O/c1-24(20-8-3-2-4-9-20)17-22(27)26-14-18-10-11-21(26)16-25(13-18)15-19-7-5-6-12-23-19/h2-9,12,18,21H,10-11,13-17H2,1H3/t18-,21+/m0/s1
• InChIKey: ZNBIWZRKQQAUKG-GHTZIAJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.5418
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5710566
• LogD (pH = 7.4): 2.0184133
• Log P: 2.2051609
• 摩尔折射率: 107.9918 cm^3
• 极化性: 41.704655 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.46
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5