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

• ChemBase编号: 856852
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(C[C@H]2[C@H](CN(C2)CCCc2ccccc2)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)CCCc1ccccc1
• InChI: InChI=1S/C21H34N2O2/c1-17-11-23(12-18(2)25-17)14-20-13-22(15-21(20)16-24)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,17-18,20-21,24H,6,9-16H2,1-2H3/t17-,18+,20-,21+/m0/s1
• InChIKey: INBAVXZZESTJMJ-IZZBFERCSA-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-(3-phenylpropyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(3-phenylpropyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(3-phenylpropyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.387171
• LogD (pH = 7.4): -0.36133072
• Log P: 2.316768
• 摩尔折射率: 103.7396 cm^3
• 极化性: 40.79647 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.75
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7