(1R,5S)-6-({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-6-azabicyclo[3.2.1]octane

• ChemBase编号: 394749
• 分子式: C22H29ClN4O2
• 平均质量: 416.94426
• 单一同位素质量: 416.19790387
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1[C@@H]2C[C@H](C1)CCC2)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nc2n(c1CN1C[C@H]3C[C@@H]1CCC3)cc(cc2)Cl
• InChI: InChI=1S/C22H29ClN4O2/c1-14-9-26(10-15(2)29-14)22(28)21-19(27-12-17(23)6-7-20(27)24-21)13-25-11-16-4-3-5-18(25)8-16/h6-7,12,14-16,18H,3-5,8-11,13H2,1-2H3/t14-,15+,16-,18+/m1/s1
• InChIKey: ARQFUPXPMNOVHU-HPFXQQBRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-6-azabicyclo[3.2.1]octane
• 别名: 3-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylmethyl]-6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]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): 0.39541003
• LogD (pH = 7.4): 2.1463552
• Log P: 2.7696261
• 摩尔折射率: 114.7265 cm^3
• 极化性: 43.833393 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.54
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3