2-(2,4-dimethoxyphenyl)-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 672383
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: N1(C(=O)Cc2c(cc(cc2)OC)OC)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: COc1ccc(c(c1)OC)CC(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C18H28N2O4/c1-19(2)9-14-10-20(11-15(14)12-21)18(22)7-13-5-6-16(23-3)8-17(13)24-4/h5-6,8,14-15,21H,7,9-12H2,1-4H3/t14-,15-/m1/s1
• InChIKey: ROHJVJZOEICESW-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.303139
• LogD (pH = 7.4): -1.8204046
• Log P: -0.009693034
• 摩尔折射率: 93.7784 cm^3
• 极化性: 36.41065 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.06
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7