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

• ChemBase编号: 723013
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)Cc2cc(ccc2)C)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C21H32N2O3/c1-16-3-2-4-18(9-16)10-21(26)23-12-19(20(13-23)15-25)11-22-7-5-17(14-24)6-8-22/h2-4,9,17,19-20,24-25H,5-8,10-15H2,1H3/t19-,20-/m1/s1
• InChIKey: MUKHGAXRRYKMBH-WOJBJXKFSA-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-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
• 别名: [1-({(3R*,4R*)-4-(hydroxymethyl)-1-[(3-methylphenyl)acetyl]pyrrolidin-3-yl}methyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.14052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6465228
• LogD (pH = 7.4): -1.0981232
• Log P: 0.59773123
• 摩尔折射率: 104.4355 cm^3
• 极化性: 40.38824 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 0.94
• LOG S: -2.63
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6