(1S,6R)-9-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 561509
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(Cc2c(OCCn3cncc3)cccc2)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1ccccc1OCCn1cncc1
• InChI: InChI=1S/C19H24N4O2/c24-19-11-16-5-6-17(12-21-19)23(16)13-15-3-1-2-4-18(15)25-10-9-22-8-7-20-14-22/h1-4,7-8,14,16-17H,5-6,9-13H2,(H,21,24)/t16-,17+/m1/s1
• InChIKey: OKCWYFQWBLMNRL-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-({2-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{2-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.328989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3583066
• LogD (pH = 7.4): -0.17013493
• Log P: 1.1494344
• 摩尔折射率: 95.4197 cm^3
• 极化性: 37.023582 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.25
• LOG S: -2.75
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6