5-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-3-ol

• ChemBase编号: 695565
• 分子式: C16H25N3O5
• 平均质量: 339.3868
• 单一同位素质量: 339.17942092
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2C[C@H](O[C@H](C2)C)C)cc(no1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1onc(c1)O
• InChI: InChI=1S/C16H25N3O5/c1-10-4-18(5-11(2)23-10)6-12-7-19(8-13(12)9-20)16(22)14-3-15(21)17-24-14/h3,10-13,20H,4-9H2,1-2H3,(H,17,21)/t10-,11+,12-,13-/m1/s1
• InChIKey: XQCXNCAJRYOFDB-YVECIDJPSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-3-ol
• IUPAC传统名: 5-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-3-ol
• 别名: 5-{[(3R*,4R*)-3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-4-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.4416614
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8555458
• LogD (pH = 7.4): -1.7509229
• Log P: -1.6692444
• 摩尔折射率: 88.3266 cm^3
• 极化性: 33.362812 Å^3
• 极化表面积: 99.27 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: 7
• 质子供体: 2
• Log P: -1.84
• LOG S: -1.41
• 极化表面积: 99.27 Å^2
• 可自由旋转的化学键: 4