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

• ChemBase编号: 743286
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(nc(n2c1cccc2)C)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](C1)c1nc(n2c1cccc2)C
• InChI: InChI=1S/C22H25N3O2/c1-15-23-22(20-10-6-7-11-25(15)20)21-14-18(24-16(2)26)13-19(27-21)12-17-8-4-3-5-9-17/h3-11,18-19,21H,12-14H2,1-2H3,(H,24,26)/t18-,19+,21+/m1/s1
• InChIKey: TUYFAACQZHYDGK-DYXWJJEUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.664069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4275056
• LogD (pH = 7.4): 1.5319775
• Log P: 1.806601
• 摩尔折射率: 105.431 cm^3
• 极化性: 41.142548 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.16
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4