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

• ChemBase ID: 440274
• Molecular Formular: C15H18N4O4S2
• Molecular Mass: 382.45782
• Monoisotopic Mass: 382.07694708
• SMILES: [C@@]12([C@H](CN(c3c4c(sc(c4)C)ncn3)C1)CN(S(=O)(=O)C)C2)C(=O)O
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C15H18N4O4S2/c1-9-3-11-12(16-8-17-13(11)24-9)18-4-10-5-19(25(2,22)23)7-15(10,6-18)14(20)21/h3,8,10H,4-7H2,1-2H3,(H,20,21)/t10-,15-/m1/s1
• InChIKey: XYSDDOVLFKKYCL-MEBBXXQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5392613
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.75446934
• LogD (pH = 7.4): -2.4372213
• Log P: 0.068090774
• Molar Refractivity: 93.3552 cm^3
• Polarizability: 36.21282 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.81
• LOG S: -2.29
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 2