3-(3,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 818410
• 分子式: C17H23F2NO2
• 平均质量: 311.3668264
• 单一同位素质量: 311.16968542
• SMILES: N1(C[C@]([C@@H](C1)C)(C(C)C)O)C(=O)CCc1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H23F2NO2/c1-11(2)17(22)10-20(9-12(17)3)16(21)7-5-13-4-6-14(18)15(19)8-13/h4,6,8,11-12,22H,5,7,9-10H2,1-3H3/t12-,17-/m1/s1
• InChIKey: JUOYFOYFKRXBBL-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-1-[3-(3,4-difluorophenyl)propanoyl]-3-isopropyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.951929
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8868713
• LogD (pH = 7.4): 2.8868713
• Log P: 2.8868716
• 摩尔折射率: 80.9241 cm^3
• 极化性: 31.058163 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.81
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4