2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 697484
• 分子式: C20H27ClN2O3
• 平均质量: 378.89298
• 单一同位素质量: 378.17102041
• SMILES: N1(C(=O)Cc2c3c(oc2)cc(c(c3)Cl)C)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1coc2c1cc(Cl)c(c2)C)C
• InChI: InChI=1S/C20H27ClN2O3/c1-4-22(3)8-15-9-23(10-16(15)11-24)20(25)6-14-12-26-19-5-13(2)18(21)7-17(14)19/h5,7,12,15-16,24H,4,6,8-11H2,1-3H3/t15-,16-/m1/s1
• InChIKey: KACLOXDWVPUJCS-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: ((3R*,4R*)-1-[(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl)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): -1.4406891
• LogD (pH = 7.4): -0.13948235
• Log P: 1.9390469
• 摩尔折射率: 104.2877 cm^3
• 极化性: 41.211586 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.05
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6