2-[methyl(pyridin-4-ylmethyl)amino]-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 712053
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: CN(CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)Cc1ccncc1
• InChI: InChI=1S/C21H32N4O2/c1-23(12-17-4-8-22-9-5-17)16-21(26)25-14-18-2-3-20(25)15-24(13-18)19-6-10-27-11-7-19/h4-5,8-9,18-20H,2-3,6-7,10-16H2,1H3/t18-,20+/m0/s1
• InChIKey: BKGHHCLMUYCDNL-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-4-ylmethyl)amino]-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-[methyl(pyridin-4-ylmethyl)amino]-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: N-methyl-2-oxo-N-(4-pyridinylmethyl)-2-[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.2216315
• LogD (pH = 7.4): -1.7514265
• Log P: 0.1937548
• 摩尔折射率: 106.491 cm^3
• 极化性: 41.65814 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.05
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5