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

• ChemBase编号: 626045
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: N1(C(=O)Cc2c(c(c(cc2)F)F)F)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C19H25F3N2O2/c20-16-5-4-13(18(21)19(16)22)8-17(26)24-10-14(15(11-24)12-25)9-23-6-2-1-3-7-23/h4-5,14-15,25H,1-3,6-12H2/t14-,15-/m1/s1
• InChIKey: NQDJYFNDYFPAAG-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7486916
• LogD (pH = 7.4): -0.33479103
• Log P: 1.5841215
• 摩尔折射率: 93.6432 cm^3
• 极化性: 35.284218 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.33
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5