(3R,4R)-1-{2-amino-6-[(4-fluorophenyl)sulfanyl]pyrimidin-4-yl}-3,4-dimethylpyrrolidin-3-ol

• ChemBase ID: 552237
• Molecular Formular: C16H19FN4OS
• Molecular Mass: 334.4116632
• Monoisotopic Mass: 334.12636047
• SMILES: n1c(N2C[C@@]([C@@H](C2)C)(O)C)cc(nc1N)Sc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Sc1cc(nc(n1)N)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C16H19FN4OS/c1-10-8-21(9-16(10,2)22)13-7-14(20-15(18)19-13)23-12-5-3-11(17)4-6-12/h3-7,10,22H,8-9H2,1-2H3,(H2,18,19,20)/t10-,16+/m1/s1
• InChIKey: DGXFUPRRWFGCTQ-HWPZZCPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{2-amino-6-[(4-fluorophenyl)sulfanyl]pyrimidin-4-yl}-3,4-dimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-{2-amino-6-[(4-fluorophenyl)sulfanyl]pyrimidin-4-yl}-3,4-dimethylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-{2-amino-6-[(4-fluorophenyl)thio]pyrimidin-4-yl}-3,4-dimethylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.368586
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5049899
• LogD (pH = 7.4): 3.4889004
• Log P: 3.546006
• Molar Refractivity: 93.2383 cm^3
• Polarizability: 34.079334 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.55
• LOG S: -4.67
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 3