(3R,4R)-3-cyclopropyl-1-(5-fluoro-2-methylbenzoyl)-4-methylpyrrolidin-3-ol

• ChemBase编号: 334611
• 分子式: C16H20FNO2
• 平均质量: 277.3339032
• 单一同位素质量: 277.14780711
• SMILES: N1(C(=O)c2c(ccc(c2)F)C)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C)C
• InChI: InChI=1S/C16H20FNO2/c1-10-3-6-13(17)7-14(10)15(19)18-8-11(2)16(20,9-18)12-4-5-12/h3,6-7,11-12,20H,4-5,8-9H2,1-2H3/t11-,16+/m1/s1
• InChIKey: OJJHOMBKPFOJBU-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-(5-fluoro-2-methylbenzoyl)-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-(5-fluoro-2-methylbenzoyl)-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-(5-fluoro-2-methylbenzoyl)-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933807
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3691308
• LogD (pH = 7.4): 2.3691308
• Log P: 2.3691308
• 摩尔折射率: 75.2943 cm^3
• 极化性: 28.503336 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: 1.42
• LOG S: -2.44
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2