[(3R,4S)-1-[2-(benzyloxy)ethyl]-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 529304
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C[C@H]2[C@H](CN(C2)CCOCc2ccccc2)CO)C[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)CCOCc1ccccc1
• InChI: InChI=1S/C21H34N2O3/c1-17-10-23(11-18(2)26-17)13-20-12-22(14-21(20)15-24)8-9-25-16-19-6-4-3-5-7-19/h3-7,17-18,20-21,24H,8-16H2,1-2H3/t17-,18+,20-,21+/m0/s1
• InChIKey: MSEQUCXALZHGHE-IZZBFERCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[2-(benzyloxy)ethyl]-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[2-(benzyloxy)ethyl]-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4S*)-1-[2-(benzyloxy)ethyl]-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.418196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0142527
• LogD (pH = 7.4): -0.4915397
• Log P: 1.5365626
• 摩尔折射率: 105.4271 cm^3
• 极化性: 41.548508 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.02
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8