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

• ChemBase编号: 674589
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: N1(C[C@H]2[C@H](CN(C2)C/C=C/c2ccc(F)cc2)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)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C21H31FN2O2/c1-16-10-24(11-17(2)26-16)13-19-12-23(14-20(19)15-25)9-3-4-18-5-7-21(22)8-6-18/h3-8,16-17,19-20,25H,9-15H2,1-2H3/b4-3+/t16-,17+,19-,20+/m0/s1
• InChIKey: JLYUCAYUKKZWSQ-CGTYMMHASA-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-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0552309
• LogD (pH = 7.4): 0.62765825
• Log P: 2.3361557
• 摩尔折射率: 104.9186 cm^3
• 极化性: 40.33907 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.57
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6