1-{[(3R,4R)-4-(hydroxymethyl)-1-[(2,4,5-trimethylphenyl)methyl]pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 522687
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)O)Cc1cc(c(cc1C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C21H34N2O2/c1-15-8-17(3)18(9-16(15)2)10-23-12-19(20(13-23)14-24)11-22-6-4-21(25)5-7-22/h8-9,19-21,24-25H,4-7,10-14H2,1-3H3/t19-,20-/m1/s1
• InChIKey: KINCUXXKACTSJL-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-[(2,4,5-trimethylphenyl)methyl]pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-[(2,4,5-trimethylphenyl)methyl]pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(2,4,5-trimethylbenzyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.719625
• LogD (pH = 7.4): -1.1267259
• Log P: 1.8272122
• 摩尔折射率: 105.3194 cm^3
• 极化性: 40.560776 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.01
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5