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

• ChemBase编号: 738753
• 分子式: C12H20F3NO2
• 平均质量: 267.2879096
• 单一同位素质量: 267.14461355
• SMILES: N1(C[C@]([C@@H](C1)C)(C(C)C)O)C(=O)CCC(F)(F)F
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)CCC(F)(F)F
• InChI: InChI=1S/C12H20F3NO2/c1-8(2)11(18)7-16(6-9(11)3)10(17)4-5-12(13,14)15/h8-9,18H,4-7H2,1-3H3/t9-,11-/m1/s1
• InChIKey: KCYBOUMQQYYOHO-MWLCHTKSSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]butan-1-one
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-(4,4,4-trifluorobutanoyl)-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): 1.657825
• LogD (pH = 7.4): 1.657825
• Log P: 1.6578251
• 摩尔折射率: 61.1796 cm^3
• 极化性: 23.330582 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: 1.69
• LOG S: -2.59
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4