3,3,3-trifluoro-1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 445264
• 分子式: C13H23F3N2O3
• 平均质量: 312.3285296
• 单一同位素质量: 312.16607727
• SMILES: N1(C(=O)CC(F)(F)F)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CC(F)(F)F)C
• InChI: InChI=1S/C13H23F3N2O3/c1-17(3-4-21-2)6-10-7-18(8-11(10)9-19)12(20)5-13(14,15)16/h10-11,19H,3-9H2,1-2H3/t10-,11-/m1/s1
• InChIKey: XIMYPIKOCTZEPN-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3,3,3-trifluoro-1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]propan-1-one
• 别名: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(3,3,3-trifluoropropanoyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 10.870088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6789327
• LogD (pH = 7.4): -2.0575588
• Log P: -0.6024095
• 摩尔折射率: 72.733 cm^3
• 极化性: 27.431309 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.07
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8