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

• ChemBase编号: 640173
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C21H34N2O3/c1-4-25-21-7-5-18(6-8-21)11-23-13-19(20(14-23)15-24)12-22-9-16(2)26-17(3)10-22/h5-8,16-17,19-20,24H,4,9-15H2,1-3H3/t16-,17+,19-,20-/m1/s1
• InChIKey: YXJQYPGHTGENPJ-PIKOESSRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.725749
• LogD (pH = 7.4): -0.12225696
• Log P: 1.7826748
• 摩尔折射率: 105.5954 cm^3
• 极化性: 41.532963 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.33
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7