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

• ChemBase编号: 462407
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C)Cc1c(cccc1C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)Cc1c(C)cccc1C
• InChI: InChI=1S/C21H34N2O2/c1-15-6-5-7-16(2)21(15)13-23-11-19(20(12-23)14-24)10-22-8-17(3)25-18(4)9-22/h5-7,17-20,24H,8-14H2,1-4H3/t17-,18+,19-,20-/m1/s1
• InChIKey: SZMQYXVPPBMNSL-IYWMVGAKSA-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-[(2,6-dimethylphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(2,6-dimethylphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: ((3R*,4S*)-1-(2,6-dimethylbenzyl)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.103364
• LogD (pH = 7.4): -0.05014603
• Log P: 2.610381
• 摩尔折射率: 104.466 cm^3
• 极化性: 40.714203 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.62
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5