1-[(3aS,6aS)-5-[2-amino-6-(thiophen-2-ylsulfanyl)pyrimidin-4-yl]-octahydropyrrolo[3,4-b]pyrrol-1-yl]ethan-1-one

• ChemBase ID: 325859
• Molecular Formular: C16H19N5OS2
• Molecular Mass: 361.48496
• Monoisotopic Mass: 361.10310225
• SMILES: N1([C@@H]2CN(c3nc(nc(c3)Sc3sccc3)N)C[C@@H]2CC1)C(=O)C
• Canonical SMILES: Nc1nc(Sc2cccs2)cc(n1)N1C[C@H]2[C@@H](C1)N(CC2)C(=O)C
• InChI: InChI=1S/C16H19N5OS2/c1-10(22)21-5-4-11-8-20(9-12(11)21)13-7-14(19-16(17)18-13)24-15-3-2-6-23-15/h2-3,6-7,11-12H,4-5,8-9H2,1H3,(H2,17,18,19)/t11-,12+/m0/s1
• InChIKey: WXKVNAYCGQHJGT-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-5-[2-amino-6-(thiophen-2-ylsulfanyl)pyrimidin-4-yl]-octahydropyrrolo[3,4-b]pyrrol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-5-[2-amino-6-(thiophen-2-ylsulfanyl)pyrimidin-4-yl]-hexahydropyrrolo[3,4-b]pyrrol-1-yl]ethanone
• Synonyms: 4-[(3aS,6aS)-1-acetylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-6-(2-thienylthio)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.471636
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.684212
• LogD (pH = 7.4): 2.497418
• Log P: 2.5312731
• Molar Refractivity: 98.9158 cm^3
• Polarizability: 36.651207 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -4.13
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3