3,3,3-trifluoro-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]propan-1-one

• ChemBase编号: 857033
• 分子式: C10H16F3NO2
• 平均质量: 239.2347496
• 单一同位素质量: 239.11331342
• SMILES: N1(C(=O)CC(F)(F)F)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)CC(F)(F)F
• InChI: InChI=1S/C10H16F3NO2/c1-8(2)5-14(6-9(8,3)16)7(15)4-10(11,12)13/h16H,4-6H2,1-3H3/t9-/m0/s1
• InChIKey: NTTSBHRJUSKZGQ-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3,3,3-trifluoro-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]propan-1-one
• 别名: (3R)-3,4,4-trimethyl-1-(3,3,3-trifluoropropanoyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 10.850489
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.99237645
• LogD (pH = 7.4): 0.99222463
• Log P: 0.9923784
• 摩尔折射率: 52.0751 cm^3
• 极化性: 19.738504 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.2
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2