N-[(2R,4R,6S)-2-cyclohexyl-6-{3-methylimidazo[1,5-a]pyridin-1-yl}oxan-4-yl]acetamide

• ChemBase编号: 536841
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(nc(n2c1cccc2)C)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)C1CCCCC1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1nc(n2c1cccc2)C)C1CCCCC1
• InChI: InChI=1S/C21H29N3O2/c1-14-22-21(18-10-6-7-11-24(14)18)20-13-17(23-15(2)25)12-19(26-20)16-8-4-3-5-9-16/h6-7,10-11,16-17,19-20H,3-5,8-9,12-13H2,1-2H3,(H,23,25)/t17-,19-,20+/m1/s1
• InChIKey: CVSRAPCBDZPHRY-RLLQIKCJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-cyclohexyl-6-{3-methylimidazo[1,5-a]pyridin-1-yl}oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-cyclohexyl-6-{3-methylimidazo[1,5-a]pyridin-1-yl}oxan-4-yl]acetamide
• 别名: N-[(2R*,4R*,6S*)-2-cyclohexyl-6-(3-methylimidazo[1,5-a]pyridin-1-yl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.52865446
• LogD (pH = 7.4): 1.6331264
• Log P: 1.90775
• 摩尔折射率: 101.8084 cm^3
• 极化性: 40.099274 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.711415
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.0
• LOG S: -3.5
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3