[(3R,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 548865
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H28N2O5/c1-13-6-21(7-14(2)27-13)8-16-9-22(10-17(16)11-23)20(24)15-3-4-18-19(5-15)26-12-25-18/h3-5,13-14,16-17,23H,6-12H2,1-2H3/t13-,14+,16-,17-/m1/s1
• InChIKey: VJUXMHOKXUIFQY-YALNPMBYSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(1,3-benzodioxol-5-ylcarbonyl)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6721935
• LogD (pH = 7.4): 0.04828861
• Log P: 0.5633672
• 摩尔折射率: 100.4796 cm^3
• 极化性: 39.143097 Å^3
• 极化表面积: 71.47 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: -0.6
• LOG S: -2.74
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 4