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

• ChemBase编号: 509931
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(nc(n2c1cccc2)C)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)CCc1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](CCc2ccccc2)O[C@@H](C1)c1nc(n2c1cccc2)C
• InChI: InChI=1S/C23H27N3O2/c1-16-24-23(21-10-6-7-13-26(16)21)22-15-19(25-17(2)27)14-20(28-22)12-11-18-8-4-3-5-9-18/h3-10,13,19-20,22H,11-12,14-15H2,1-2H3,(H,25,27)/t19-,20+,22+/m1/s1
• InChIKey: ZSLBEHAQRMXUAP-URVUXULASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.714505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87207276
• LogD (pH = 7.4): 1.976544
• Log P: 2.2511697
• 摩尔折射率: 110.032 cm^3
• 极化性: 42.98813 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.58
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5