1-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethan-1-one

• ChemBase编号: 345809
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)Cc2ccc(cc2)OC)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H32N2O4/c1-27-20-4-2-16(3-5-20)10-21(26)23-12-18(19(13-23)15-25)11-22-8-6-17(14-24)7-9-22/h2-5,17-19,24-25H,6-15H2,1H3/t18-,19-/m1/s1
• InChIKey: RHVFYPHDTYKTST-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
• 别名: [1-({(3R*,4R*)-4-(hydroxymethyl)-1-[(4-methoxyphenyl)acetyl]pyrrolidin-3-yl}methyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.14052
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3176153
• LogD (pH = 7.4): -1.7692158
• Log P: -0.07336143
• 摩尔折射率: 105.8575 cm^3
• 极化性: 41.14711 Å^3
• 极化表面积: 73.24 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: 2
• Log P: 0.4
• LOG S: -2.29
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7