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

• ChemBase编号: 561462
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)Cc2c(cc(cc2)OC)OC)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• InChI: InChI=1S/C21H32N2O4/c1-26-19-7-6-16(20(11-19)27-2)10-21(25)23-13-17(18(14-23)15-24)12-22-8-4-3-5-9-22/h6-7,11,17-18,24H,3-5,8-10,12-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: MEOOAFDYKPPIMY-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-dimethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-[(2,4-dimethoxyphenyl)acetyl]-4-(piperidin-1-ylmethyl)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): -2.49214
• LogD (pH = 7.4): -1.0782394
• Log P: 0.8406731
• 摩尔折射率: 105.9204 cm^3
• 极化性: 41.20277 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: 1.37
• LOG S: -3.12
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7