3-{imidazo[1,2-a]pyridin-2-yl}-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 704595
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: N1([C@H]2CN(c3ncccn3)C[C@@H](C1)CC2)C(=O)CCc1nc2n(c1)cccc2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H24N6O/c28-20(8-6-17-14-25-11-2-1-4-19(25)24-17)27-13-16-5-7-18(27)15-26(12-16)21-22-9-3-10-23-21/h1-4,9-11,14,16,18H,5-8,12-13,15H2/t16-,18+/m0/s1
• InChIKey: BHJXHDJNGHLZPH-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: 2-{3-oxo-3-[(1S*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.67826205
• LogD (pH = 7.4): 1.3923943
• Log P: 1.4197935
• 摩尔折射率: 108.0171 cm^3
• 极化性: 40.400238 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.11
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4