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

• ChemBase编号: 822155
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(=O)CCc2cc(c(cc2)C)C)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CCc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C20H32N2O3/c1-15-4-5-17(10-16(15)2)6-7-20(25)22-12-18(19(13-22)14-24)11-21(3)8-9-23/h4-5,10,18-19,23-24H,6-9,11-14H2,1-3H3/t18-,19-/m1/s1
• InChIKey: WEQMFXVWRNDAQO-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1125998
• LogD (pH = 7.4): -0.5179281
• Log P: 1.0869589
• 摩尔折射率: 101.8277 cm^3
• 极化性: 39.19882 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: 1.44
• LOG S: -2.97
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8