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

• ChemBase编号: 856800
• 分子式: C16H19ClN4O3S
• 平均质量: 382.86506
• 单一同位素质量: 382.08663917
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H19ClN4O3S/c1-25(23,24)20-6-11-2-4-13(9-20)21(7-11)16(22)14-10-19-8-12(17)3-5-15(19)18-14/h3,5,8,10-11,13H,2,4,6-7,9H2,1H3/t11-,13+/m0/s1
• InChIKey: LXWUVAAWWAFKFW-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: 6-chloro-2-{[(1R*,5R*)-3-(methylsulfonyl)-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): 0.18236293
• LogD (pH = 7.4): 0.18652242
• Log P: 0.18657573
• 摩尔折射率: 94.9847 cm^3
• 极化性: 36.71866 Å^3
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.7
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 1