1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethan-1-one

• ChemBase编号: 841142
• 分子式: C17H23F3N2O3
• 平均质量: 360.3713296
• 单一同位素质量: 360.16607727
• SMILES: N1(C(=O)Cc2c(cc(cc2F)F)F)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1c(F)cc(cc1F)F)C
• InChI: InChI=1S/C17H23F3N2O3/c1-21(2-3-23)7-11-8-22(9-12(11)10-24)17(25)6-14-15(19)4-13(18)5-16(14)20/h4-5,11-12,23-24H,2-3,6-10H2,1H3/t11-,12-/m1/s1
• InChIKey: GUYMJHCIHFUMPS-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1559052
• LogD (pH = 7.4): -1.5612338
• Log P: 0.043653294
• 摩尔折射率: 87.7935 cm^3
• 极化性: 33.04178 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.38
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7