N-[(2S,4R,6S)-2-benzyl-6-[2-methyl-1-(morpholin-4-yl)propan-2-yl]oxan-4-yl]acetamide

• ChemBase编号: 591335
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: [C@H]1(C(CN2CCOCC2)(C)C)O[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)C(CN1CCOCC1)(C)C
• InChI: InChI=1S/C22H34N2O3/c1-17(25)23-19-14-20(13-18-7-5-4-6-8-18)27-21(15-19)22(2,3)16-24-9-11-26-12-10-24/h4-8,19-21H,9-16H2,1-3H3,(H,23,25)/t19-,20+,21+/m1/s1
• InChIKey: XZDGZMXTLZWPCW-HKBOAZHASA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-benzyl-6-[2-methyl-1-(morpholin-4-yl)propan-2-yl]oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-benzyl-6-[2-methyl-1-(morpholin-4-yl)propan-2-yl]oxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6S*)-2-benzyl-6-(1,1-dimethyl-2-morpholin-4-ylethyl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.002031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08982111
• LogD (pH = 7.4): 1.7425547
• Log P: 2.1190212
• 摩尔折射率: 107.2644 cm^3
• 极化性: 42.376835 Å^3
• 极化表面积: 50.8 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.49
• 极化表面积: 50.8 Å^2