methyl (2R,4S)-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl}-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 471352
• 分子式: C15H26N2O5
• 平均质量: 314.37734
• 单一同位素质量: 314.18417194
• SMILES: N1(C(=O)CN2C[C@H](O[C@H](C2)C)C)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C15H26N2O5/c1-10-7-16(8-11(2)22-10)9-14(19)17-5-4-12(18)6-13(17)15(20)21-3/h10-13,18H,4-9H2,1-3H3/t10-,11+,12-,13+/m0/s1
• InChIKey: VWKKSJOLPMUTSN-QNWHQSFQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl}-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl}-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]acetyl}-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.146341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5674136
• LogD (pH = 7.4): -0.941173
• Log P: -0.9228949
• 摩尔折射率: 79.9237 cm^3
• 极化性: 31.793509 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 0.21
• LOG S: -2.98
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4