(3aS,6aS)-2-benzyl-5-{2-methylthieno[2,3-d]pyrimidin-4-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 653548
• Molecular Formular: C21H22N4O2S
• Molecular Mass: 394.48998
• Monoisotopic Mass: 394.14634696
• SMILES: [C@@]12([C@H](CN(c3c4c(nc(n3)C)scc4)C1)CN(C2)Cc1ccccc1)C(=O)O
• Canonical SMILES: Cc1nc(N2C[C@H]3[C@@](C2)(CN(C3)Cc2ccccc2)C(=O)O)c2c(n1)scc2
• InChI: InChI=1S/C21H22N4O2S/c1-14-22-18(17-7-8-28-19(17)23-14)25-11-16-10-24(9-15-5-3-2-4-6-15)12-21(16,13-25)20(26)27/h2-8,16H,9-13H2,1H3,(H,26,27)/t16-,21-/m0/s1
• InChIKey: BQMAEWSDBRIJNK-KKSFZXQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-benzyl-5-{2-methylthieno[2,3-d]pyrimidin-4-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-benzyl-5-{2-methylthieno[2,3-d]pyrimidin-4-yl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-benzyl-5-(2-methylthieno[2,3-d]pyrimidin-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2931957
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5375324
• LogD (pH = 7.4): 0.73312294
• Log P: 0.72949815
• Molar Refractivity: 109.6637 cm^3
• Polarizability: 41.86492 Å^3
• Polar Surface Area: 69.56 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: 2.61
• LOG S: -6.38
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4