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

• ChemBase编号: 591515
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)Cc2c(c(OC)ccc2)OC)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C21H32N2O4/c1-26-19-8-6-7-16(21(19)27-2)11-20(25)23-13-17(18(14-23)15-24)12-22-9-4-3-5-10-22/h6-8,17-18,24H,3-5,9-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: OOJSLAAXCRUECF-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dimethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-[(2,3-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: 41.204292 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: 1.4
• LOG S: -3.14
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7