1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one

• ChemBase编号: 688430
• 分子式: C14H21F4NO3
• 平均质量: 327.3150528
• 单一同位素质量: 327.14575642
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C(=O)COCC(C(F)F)(F)F
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)COCC(C(F)F)(F)F
• InChI: InChI=1S/C14H21F4NO3/c1-9-5-19(7-13(9,21)10-3-2-4-10)11(20)6-22-8-14(17,18)12(15)16/h9-10,12,21H,2-8H2,1H3/t9-,13+/m1/s1
• InChIKey: ZCRUNADPEJWQSP-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.93435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2962588
• LogD (pH = 7.4): 1.2962587
• Log P: 1.2962588
• 摩尔折射率: 69.649 cm^3
• 极化性: 26.907934 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.18
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6