(3R,4R)-3-cyclopropyl-1-(3,5-difluoropyridine-2-carbonyl)-4-methylpyrrolidin-3-ol

• ChemBase编号: 395122
• 分子式: C14H16F2N2O2
• 平均质量: 282.2858464
• 单一同位素质量: 282.1179842
• SMILES: N1(C(=O)c2ncc(cc2F)F)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C14H16F2N2O2/c1-8-6-18(7-14(8,20)9-2-3-9)13(19)12-11(16)4-10(15)5-17-12/h4-5,8-9,20H,2-3,6-7H2,1H3/t8-,14+/m1/s1
• InChIKey: DTZNQKPYHGUYIT-CLAHSXSESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-(3,5-difluoropyridine-2-carbonyl)-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-(3,5-difluoropyridine-2-carbonyl)-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-[(3,5-difluoro-2-pyridinyl)carbonyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1665894
• LogD (pH = 7.4): 1.1665893
• Log P: 1.1665894
• 摩尔折射率: 67.9406 cm^3
• 极化性: 25.67648 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2