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

• ChemBase编号: 501242
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(=O)Cc2cc(c(cc2)C)C)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1ccc(c(c1)C)C)CC
• InChI: InChI=1S/C20H32N2O3/c1-4-21(7-8-23)11-18-12-22(13-19(18)14-24)20(25)10-17-6-5-15(2)16(3)9-17/h5-6,9,18-19,23-24H,4,7-8,10-14H2,1-3H3/t18-,19-/m1/s1
• InChIKey: XLEFIHVZGVUJIR-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3173065
• LogD (pH = 7.4): -0.8726987
• Log P: 0.9991982
• 摩尔折射率: 101.9753 cm^3
• 极化性: 39.19762 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 1.46
• LOG S: -2.99
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8