[(3R,4R)-1-[(2,6-dimethylphenyl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 528499
• 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)Cc1c(cccc1C)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1c(C)cccc1C)C
• InChI: InChI=1S/C19H32N2O2/c1-15-6-5-7-16(2)19(15)13-21-11-17(18(12-21)14-22)10-20(3)8-9-23-4/h5-7,17-18,22H,8-14H2,1-4H3/t17-,18-/m1/s1
• InChIKey: XFFYBDDCZPMRDB-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(2,6-dimethylphenyl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(2,6-dimethylphenyl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(2,6-dimethylbenzyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.418183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6096773
• LogD (pH = 7.4): -1.1519794
• Log P: 1.9487557
• 摩尔折射率: 97.5974 cm^3
• 极化性: 37.759342 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