3-(3,4-difluorophenyl)-1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 713785
• 分子式: C18H26F2N2O2
• 平均质量: 340.4080464
• 单一同位素质量: 340.19623452
• SMILES: N1(C(=O)CCc2cc(c(cc2)F)F)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CCc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C18H26F2N2O2/c1-3-21(2)9-14-10-22(11-15(14)12-23)18(24)7-5-13-4-6-16(19)17(20)8-13/h4,6,8,14-15,23H,3,5,7,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: CHSTWSATOGMTDF-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,4-difluorophenyl)-1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• 别名: ((3R*,4R*)-1-[3-(3,4-difluorophenyl)propanoyl]-4-{[ethyl(methyl)amino]methyl}-3-pyrrolidinyl)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): -1.9873062
• LogD (pH = 7.4): -0.68609935
• Log P: 1.39243
• 摩尔折射率: 90.6344 cm^3
• 极化性: 34.417107 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.92
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7