[(3R,4S)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 724486
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: N1(Cc2c(c(c(cc2)OC)C)OC)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C20H32N2O4/c1-15-19(24-2)5-4-16(20(15)25-3)10-22-12-17(18(13-22)14-23)11-21-6-8-26-9-7-21/h4-5,17-18,23H,6-14H2,1-3H3/t17-,18-/m1/s1
• InChIKey: IQFRQLBNOLJUTK-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-(2,4-dimethoxy-3-methylbenzyl)-4-(morpholin-4-ylmethyl)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): -2.8814318
• LogD (pH = 7.4): -0.55419856
• Log P: 0.94846684
• 摩尔折射率: 103.5136 cm^3
• 极化性: 40.292355 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: 0.49
• LOG S: -1.27
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 7