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

• ChemBase编号: 374295
• 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](NC(=O)c2ccccc2)C1)CC
• Canonical SMILES: CC[C@H]1C[C@@H](NC(=O)c2ccccc2)C[C@H](O1)c1nc(n2c1cccc2)C
• InChI: InChI=1S/C22H25N3O2/c1-3-18-13-17(24-22(26)16-9-5-4-6-10-16)14-20(27-18)21-19-11-7-8-12-25(19)15(2)23-21/h4-12,17-18,20H,3,13-14H2,1-2H3,(H,24,26)/t17-,18+,20+/m1/s1
• InChIKey: LFHUPONCEINSEP-HBFSDRIKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.09542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1478744
• LogD (pH = 7.4): 2.2523458
• Log P: 2.5269716
• 摩尔折射率: 106.0065 cm^3
• 极化性: 41.00044 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: 2.43
• LOG S: -3.93
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4