[(3R,4R)-1-[(3,4-dimethylphenyl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 456592
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCOC)C)Cc1cc(c(cc1)C)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C19H32N2O2/c1-15-5-6-17(9-16(15)2)10-21-12-18(19(13-21)14-22)11-20(3)7-8-23-4/h5-6,9,18-19,22H,7-8,10-14H2,1-4H3/t18-,19-/m1/s1
• InChIKey: ZLLCXQLEZKDURM-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(3,4-dimethylphenyl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(3,4-dimethylphenyl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(3,4-dimethylbenzyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4956594
• LogD (pH = 7.4): -0.81101406
• Log P: 1.9487557
• 摩尔折射率: 97.5974 cm^3
• 极化性: 37.75876 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.37
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8