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

• ChemBase ID: 634014
• Molecular Formular: C16H16N4O3S
• Molecular Mass: 344.38824
• Monoisotopic Mass: 344.09431139
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(c2c3c(ncn2)scc3)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)c1ncnc2c1ccs2)C(=O)O
• InChI: InChI=1S/C16H16N4O3S/c1-2-4-19-7-16(15(22)23)8-20(6-11(16)14(19)21)12-10-3-5-24-13(10)18-9-17-12/h2-3,5,9,11H,1,4,6-8H2,(H,22,23)/t11-,16+/m0/s1
• InChIKey: JBDKTNJRXJIJFF-MEDUHNTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.59
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.03

JChem

• Molar Refractivity: 89.2626 cm^3
• Polarizability: 33.71166 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.645085
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.12075726
• LogD (pH = 7.4): -1.6007215
• Log P: 0.8226695