2-({[(3R,4R)-1-[(3,4-dimethylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 837229
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1cc(c(cc1)C)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C18H30N2O2/c1-14-4-5-16(8-15(14)2)9-20-11-17(18(12-20)13-22)10-19(3)6-7-21/h4-5,8,17-18,21-22H,6-7,9-13H2,1-3H3/t17-,18-/m1/s1
• InChIKey: AXUMWUWLZJXOKU-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.196152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.179938
• LogD (pH = 7.4): -1.4957882
• Log P: 1.3056293
• 摩尔折射率: 92.8462 cm^3
• 极化性: 35.84029 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -1.63
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7