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

• ChemBase编号: 424104
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H26N2O4/c1-13(22)14-4-6-17(7-5-14)24-12-18(23)20-9-15(8-19(2)3)16(10-20)11-21/h4-7,15-16,21H,8-12H2,1-3H3/t15-,16-/m1/s1
• InChIKey: NVIBAYDHBYKWAY-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.334399
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.747585
• LogD (pH = 7.4): -2.2648504
• Log P: -0.45413923
• 摩尔折射率: 92.495 cm^3
• 极化性: 35.792034 Å^3
• 极化表面积: 70.08 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: -0.36
• LOG S: -2.64
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7