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

• ChemBase编号: 579772
• 分子式: C18H23F3N2O3
• 平均质量: 372.3820296
• 单一同位素质量: 372.16607727
• SMILES: N1(C(=O)Cc2c(c(c(cc2)F)F)F)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C18H23F3N2O3/c19-15-2-1-12(17(20)18(15)21)7-16(25)23-9-13(14(10-23)11-24)8-22-3-5-26-6-4-22/h1-2,13-14,24H,3-11H2/t13-,14-/m1/s1
• InChIKey: RMZBTLUSNZFYRD-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1379211
• LogD (pH = 7.4): 0.32169285
• Log P: 0.51525486
• 摩尔折射率: 90.5757 cm^3
• 极化性: 34.219765 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 0.02
• LOG S: -3.24
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5