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

• ChemBase编号: 420602
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H25ClN4O/c21-16-5-7-19-22-18(13-24(19)11-16)20(26)25-10-15-4-6-17(12-25)23(9-15)8-14-2-1-3-14/h5,7,11,13-15,17H,1-4,6,8-10,12H2/t15-,17-/m1/s1
• InChIKey: POIXAJBLWIOVRA-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 6-chloro-2-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• Log P: 2.6897886
• 摩尔折射率: 103.6555 cm^3
• 极化性: 39.451042 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.58671284
• LogD (pH = 7.4): 0.9261701

Provided by Chembridge

• Log P: 2.8
• LOG S: -4.31
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0