(3R,4R)-3-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-methylpyrrolidin-3-ol

• ChemBase编号: 410881
• 分子式: C13H19FN4O
• 平均质量: 266.3145632
• 单一同位素质量: 266.15428947
• SMILES: n1c(N2C[C@]([C@@H](C2)C)(C2CC2)O)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C13H19FN4O/c1-8-6-18(7-13(8,19)9-3-4-9)12-16-5-10(14)11(15-2)17-12/h5,8-9,19H,3-4,6-7H2,1-2H3,(H,15,16,17)/t8-,13+/m1/s1
• InChIKey: PZAJHMAJKTUUFX-OQPBUACISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933924
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3362604
• LogD (pH = 7.4): 1.4859536
• Log P: 1.4882723
• 摩尔折射率: 72.9275 cm^3
• 极化性: 26.285543 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.37
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3