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

• ChemBase ID: 838743
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: [C@]12([C@H](C(=O)N(C2)CC2CC2)CN(c2c3sccc3ncn2)C1)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)c1ncnc2c1scc2)C(=O)O
• InChI: InChI=1S/C17H18N4O3S/c22-15-11-6-20(14-13-12(3-4-25-13)18-9-19-14)7-17(11,16(23)24)8-21(15)5-10-1-2-10/h3-4,9-11H,1-2,5-8H2,(H,23,24)/t11-,17-/m0/s1
• InChIKey: RUXLRUWNORVEIH-GTNSWQLSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5917177
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.24122505
• LogD (pH = 7.4): -1.4973205
• Log P: 0.9988771
• Molar Refractivity: 91.7173 cm^3
• Polarizability: 35.705875 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: 1.97
• LOG S: -3.5
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4