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

• ChemBase编号: 763316
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(C(=O)Cc2cc(O)ccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C16H24N2O3/c1-17(2)8-13-9-18(10-14(13)11-19)16(21)7-12-4-3-5-15(20)6-12/h3-6,13-14,19-20H,7-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: KMWOBJMRBFHAFT-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2878003
• LogD (pH = 7.4): -1.8033272
• Log P: -0.5427935
• 摩尔折射率: 82.8329 cm^3
• 极化性: 31.973246 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.34
• LOG S: -1.77
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5