N-[(2R,4R,6S)-2-(propan-2-yl)-6-[3-(pyridin-2-ylmethoxy)phenyl]oxan-4-yl]acetamide

• ChemBase编号: 525259
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: O1[C@@H](C[C@@H](C[C@@H]1C(C)C)NC(=O)C)c1cc(OCc2ncccc2)ccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cccc(c1)OCc1ccccn1)C(C)C
• InChI: InChI=1S/C22H28N2O3/c1-15(2)21-12-19(24-16(3)25)13-22(27-21)17-7-6-9-20(11-17)26-14-18-8-4-5-10-23-18/h4-11,15,19,21-22H,12-14H2,1-3H3,(H,24,25)/t19-,21-,22+/m1/s1
• InChIKey: HRIPGZQNTMZYQB-FCEUIQTBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-(propan-2-yl)-6-[3-(pyridin-2-ylmethoxy)phenyl]oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-isopropyl-6-[3-(pyridin-2-ylmethoxy)phenyl]oxan-4-yl]acetamide
• 别名: N-{(2R*,4R*,6S*)-2-isopropyl-6-[3-(pyridin-2-ylmethoxy)phenyl]tetrahydro-2H-pyran-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.415377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.665611
• LogD (pH = 7.4): 2.6733854
• Log P: 2.6734855
• 摩尔折射率: 103.932 cm^3
• 极化性: 41.11799 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.08
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6