1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one

• ChemBase编号: 483903
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)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(nc1CC)C
• InChI: InChI=1S/C18H29N3O3/c1-5-16-17(7-6-13(2)19-16)24-12-18(23)21-9-14(8-20(3)4)15(10-21)11-22/h6-7,14-15,22H,5,8-12H2,1-4H3/t14-,15-/m1/s1
• InChIKey: JDOBXJBNWUGOID-HUUCEWRRSA-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-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethanone
• 别名: ((3R*,4R*)-4-[(dimethylamino)methyl]-1-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.388271
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1745787
• LogD (pH = 7.4): -2.0942724
• Log P: -0.266183
• 摩尔折射率: 93.7452 cm^3
• 极化性: 36.526783 Å^3
• 极化表面积: 65.9 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: 0.43
• LOG S: -2.01
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7