[(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol

• ChemBase编号: 647024
• 分子式: C14H20F2N2O
• 平均质量: 270.3182064
• 单一同位素质量: 270.15436971
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)Cc1cc(c(cc1)F)F
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1ccc(c(c1)F)F)N(C)C
• InChI: InChI=1S/C14H20F2N2O/c1-17(2)11-6-12(9-19)18(8-11)7-10-3-4-13(15)14(16)5-10/h3-5,11-12,19H,6-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: ARSFVYDTERABQV-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol
• 别名: [(2S,4R)-1-(3,4-difluorobenzyl)-4-(dimethylamino)pyrrolidin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.109132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7507329
• LogD (pH = 7.4): -0.22102109
• Log P: 1.5365579
• 摩尔折射率: 71.5817 cm^3
• 极化性: 27.346415 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -1.65
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4