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

• ChemBase编号: 837729
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)COc2c(c(ccc2)C)C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)COc1cccc(c1C)C
• InChI: InChI=1S/C18H28N2O3/c1-13-6-5-7-17(14(13)2)23-12-18(22)20-9-15(8-19(3)4)16(10-20)11-21/h5-7,15-16,21H,8-12H2,1-4H3/t15-,16-/m1/s1
• InChIKey: NUGTWESLARKDOQ-HZPDHXFCSA-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-(2,3-dimethylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(2,3-dimethylphenoxy)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.388439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2783897
• LogD (pH = 7.4): -0.7956552
• Log P: 1.015056
• 摩尔折射率: 92.1746 cm^3
• 极化性: 35.575623 Å^3
• 极化表面积: 53.01 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: 0.95
• LOG S: -2.35
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6