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

• ChemBase编号: 857123
• 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(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C20H32N2O3/c1-15-5-6-17(9-16(15)2)10-20(24)22-12-18(19(13-22)14-23)11-21(3)7-8-25-4/h5-6,9,18-19,23H,7-8,10-14H2,1-4H3/t18-,19-/m1/s1
• InChIKey: SPHIJOQSOHAKNT-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8827136
• LogD (pH = 7.4): -0.26119408
• Log P: 1.2855167
• 摩尔折射率: 101.9779 cm^3
• 极化性: 39.27033 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 0.49
• LOG S: -2.16
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8