N-[(2R,4R,6S)-2-tert-butyl-6-(1,4-dimethylpiperidin-4-yl)oxan-4-yl]acetamide

• ChemBase编号: 367427
• 分子式: C18H34N2O2
• 平均质量: 310.47476
• 单一同位素质量: 310.26202834
• SMILES: O1[C@H](C2(CCN(CC2)C)C)C[C@@H](C[C@@H]1C(C)(C)C)NC(=O)C
• Canonical SMILES: CN1CCC(CC1)(C)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)C(C)(C)C
• InChI: InChI=1S/C18H34N2O2/c1-13(21)19-14-11-15(17(2,3)4)22-16(12-14)18(5)7-9-20(6)10-8-18/h14-16H,7-12H2,1-6H3,(H,19,21)/t14-,15-,16+/m1/s1
• InChIKey: HOAYUEMFXCMVSJ-OAGGEKHMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-tert-butyl-6-(1,4-dimethylpiperidin-4-yl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-tert-butyl-6-(1,4-dimethylpiperidin-4-yl)oxan-4-yl]acetamide
• 别名: N-[(2R*,4R*,6S*)-2-tert-butyl-6-(1,4-dimethylpiperidin-4-yl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.20898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5334955
• LogD (pH = 7.4): -0.053649236
• Log P: 1.7618197
• 摩尔折射率: 89.988 cm^3
• 极化性: 35.850773 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.74
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3