(1S,5R)-6-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 720392
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C20H25ClN4O2/c21-15-2-4-19-22-18(13-24(19)11-15)20(26)25-10-14-1-3-17(25)12-23(9-14)16-5-7-27-8-6-16/h2,4,11,13-14,16-17H,1,3,5-10,12H2/t14-,17+/m0/s1
• InChIKey: IKQFVVFAOOXPTB-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 6-chloro-2-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}imidazo[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): -1.799925
• LogD (pH = 7.4): -0.22641213
• Log P: 1.4258287
• 摩尔折射率: 105.588 cm^3
• 极化性: 40.16509 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.75
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2