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

• ChemBase编号: 491603
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: N1(Cc2c(c(OC)ccc2)OC)C[C@H]([C@H](C1)CO)CN1C[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)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C21H34N2O4/c1-15-8-22(9-16(2)27-15)11-18-12-23(13-19(18)14-24)10-17-6-5-7-20(25-3)21(17)26-4/h5-7,15-16,18-19,24H,8-14H2,1-4H3/t15-,16+,18-,19-/m1/s1
• InChIKey: VXWBJCRRYAHKGE-UKBAYJJMSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4S*)-1-(2,3-dimethoxybenzyl)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9799402
• LogD (pH = 7.4): -0.27580383
• Log P: 1.2681955
• 摩尔折射率: 107.31 cm^3
• 极化性: 42.209236 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.84
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 7