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

• ChemBase编号: 446389
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C)Cc1c(OC)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)Cc1ccccc1OC
• InChI: InChI=1S/C20H32N2O3/c1-15-8-21(9-16(2)25-15)11-18-12-22(13-19(18)14-23)10-17-6-4-5-7-20(17)24-3/h4-7,15-16,18-19,23H,8-14H2,1-3H3/t15-,16+,18-,19-/m1/s1
• InChIKey: RLOZZQZCRXMGQZ-UKBAYJJMSA-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-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(2-methoxybenzyl)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): -2.9836986
• LogD (pH = 7.4): -0.34509936
• Log P: 1.4258668
• 摩尔折射率: 100.8468 cm^3
• 极化性: 39.690548 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.78
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6