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

• ChemBase编号: 676504
• 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)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C21H34N2O3/c1-15-7-18(5-6-21(15)25-4)10-23-12-19(20(13-23)14-24)11-22-8-16(2)26-17(3)9-22/h5-7,16-17,19-20,24H,8-14H2,1-4H3/t16-,17+,19-,20-/m1/s1
• InChIKey: MTCCOMZZJCBSCV-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-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(4-methoxy-3-methylbenzyl)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): -2.6275566
• LogD (pH = 7.4): -0.065612406
• Log P: 1.9392881
• 摩尔折射率: 105.888 cm^3
• 极化性: 41.456272 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: 1.68
• LOG S: -2.27
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6