1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,3,6-trifluorophenyl)ethan-1-one

• ChemBase编号: 564068
• 分子式: C19H25F3N2O3
• 平均质量: 386.4086096
• 单一同位素质量: 386.18172733
• SMILES: N1(C(=O)Cc2c(c(ccc2F)F)F)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C19H25F3N2O3/c20-16-1-2-17(21)19(22)15(16)7-18(27)24-9-12(13(10-24)11-25)8-23-5-3-14(26)4-6-23/h1-2,12-14,25-26H,3-11H2/t12-,13-/m1/s1
• InChIKey: HGSBNEIATRQVPA-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,3,6-trifluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone
• 别名: 1-({(3R*,4R*)-4-(hydroxymethyl)-1-[(2,3,6-trifluorophenyl)acetyl]pyrrolidin-3-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.052579
• LogD (pH = 7.4): -1.3870418
• Log P: 0.0518149
• 摩尔折射率: 95.2255 cm^3
• 极化性: 35.971718 Å^3
• 极化表面积: 64.01 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: -0.02
• LOG S: -3.31
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5