1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 397699
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C20H28N4O2/c1-15-18(24-8-4-3-5-19(24)21-15)11-20(25)23-13-16-6-7-17(14-23)22(12-16)9-10-26-2/h3-5,8,16-17H,6-7,9-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: KTSPGLUCZZFUBJ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 3-{2-[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-2-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0848868
• LogD (pH = 7.4): -0.695598
• Log P: 0.45930874
• 摩尔折射率: 102.2436 cm^3
• 极化性: 39.118595 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.05
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5