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

• ChemBase编号: 697445
• 分子式: C20H23ClN4O2
• 平均质量: 386.87522
• 单一同位素质量: 386.15095368
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H23ClN4O2/c21-15-5-7-18-22-17(12-23(18)10-15)20(27)25-9-13-4-6-16(25)11-24(8-13)19(26)14-2-1-3-14/h5,7,10,12-14,16H,1-4,6,8-9,11H2/t13-,16+/m0/s1
• InChIKey: QGTGMWOYBUHJNA-XJKSGUPXSA-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-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: 6-chloro-2-{[(1S*,5R*)-3-(cyclobutylcarbonyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9116876
• LogD (pH = 7.4): 1.9158485
• Log P: 1.9159018
• 摩尔折射率: 103.3839 cm^3
• 极化性: 39.17436 Å^3
• 极化表面积: 57.92 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: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.44
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2