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

• ChemBase编号: 439049
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C(=O)CCc2cc(c(cc2)C)C)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CCc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C20H32N2O2/c1-5-21(4)11-18-12-22(13-19(18)14-23)20(24)9-8-17-7-6-15(2)16(3)10-17/h6-7,10,18-19,23H,5,8-9,11-14H2,1-4H3/t18-,19-/m1/s1
• InChIKey: HAZHLZRIOSPOBU-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2458673
• LogD (pH = 7.4): 0.05533957
• Log P: 2.133869
• 摩尔折射率: 100.284 cm^3
• 极化性: 38.58529 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.64
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7