(3aS,6aS)-1-oxo-2-propyl-5-{thieno[3,2-d]pyrimidin-4-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 834045
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: [C@]12([C@H](C(=O)N(C2)CCC)CN(c2c3sccc3ncn2)C1)C(=O)O
• Canonical SMILES: CCCN1C[C@@]2([C@H](C1=O)CN(C2)c1ncnc2c1scc2)C(=O)O
• InChI: InChI=1S/C16H18N4O3S/c1-2-4-19-7-16(15(22)23)8-20(6-10(16)14(19)21)13-12-11(3-5-24-12)17-9-18-13/h3,5,9-10H,2,4,6-8H2,1H3,(H,22,23)/t10-,16+/m0/s1
• InChIKey: JRDIEKOBKLQTLA-MGPLVRAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-oxo-2-propyl-5-{thieno[3,2-d]pyrimidin-4-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-1-oxo-2-propyl-5-{thieno[3,2-d]pyrimidin-4-yl}-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-1-oxo-2-propyl-5-thieno[3,2-d]pyrimidin-4-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.616664
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.36604738
• LogD (pH = 7.4): -1.3760546
• Log P: 1.1047124
• Molar Refractivity: 89.0479 cm^3
• Polarizability: 34.589706 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.14
• LOG S: -3.55
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4