(1S,6R)-9-({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 639930
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(n2c(nc1c1ccccc1)cccc2)CN1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1c(nc2n1cccc2)c1ccccc1
• InChI: InChI=1S/C21H22N4O/c26-20-12-16-9-10-17(13-22-20)25(16)14-18-21(15-6-2-1-3-7-15)23-19-8-4-5-11-24(18)19/h1-8,11,16-17H,9-10,12-14H2,(H,22,26)/t16-,17+/m1/s1
• InChIKey: ZJNHNYDJHHTSIY-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.57212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1676705
• LogD (pH = 7.4): 0.43240985
• Log P: 2.1395593
• 摩尔折射率: 101.5361 cm^3
• 极化性: 40.27218 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.86
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3