(3S,4S)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 657966
• Molecular Formular: C15H24N4O2S
• Molecular Mass: 324.44166
• Monoisotopic Mass: 324.16199703
• SMILES: [C@H]1([C@H](CN(C1)Cc1cnc(nc1)SCC)O)N1CCOCC1
• Canonical SMILES: CCSc1ncc(cn1)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C15H24N4O2S/c1-2-22-15-16-7-12(8-17-15)9-18-10-13(14(20)11-18)19-3-5-21-6-4-19/h7-8,13-14,20H,2-6,9-11H2,1H3/t13-,14-/m0/s1
• InChIKey: LFXCTSGUHRFWBQ-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-{[2-(ethylthio)-5-pyrimidinyl]methyl}-4-(4-morpholinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184674
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1829114
• LogD (pH = 7.4): 0.35891226
• Log P: 0.60921663
• Molar Refractivity: 89.525 cm^3
• Polarizability: 34.785324 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.9
• LOG S: -0.67
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 4