2-({[(3R,4R)-4-(hydroxymethyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 437625
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: N1(C(=O)c2cc(c(c(c2)C)OC)C)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(C)c(c(c1)C)OC)C
• InChI: InChI=1S/C19H30N2O4/c1-13-7-15(8-14(2)18(13)25-4)19(24)21-10-16(17(11-21)12-23)9-20(3)5-6-22/h7-8,16-17,22-23H,5-6,9-12H2,1-4H3/t16-,17-/m1/s1
• InChIKey: ZATWOTVKAOXMJL-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-4-(hydroxymethyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6950011
• LogD (pH = 7.4): -1.1003258
• Log P: 0.5045536
• 摩尔折射率: 99.6385 cm^3
• 极化性: 37.830376 Å^3
• 极化表面积: 73.24 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: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.14
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7