(3aS,6aS)-2-(ethanesulfonyl)-5-(9H-purin-6-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 510700
• Molecular Formular: C14H18N6O4S
• Molecular Mass: 366.39552
• Monoisotopic Mass: 366.11102409
• SMILES: [C@]12([C@@H](CN(c3c4c([nH]cn4)ncn3)C1)CN(S(=O)(=O)CC)C2)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)c1ncnc2c1nc[nH]2)C(=O)O
• InChI: InChI=1S/C14H18N6O4S/c1-2-25(23,24)20-4-9-3-19(5-14(9,6-20)13(21)22)12-10-11(16-7-15-10)17-8-18-12/h7-9H,2-6H2,1H3,(H,21,22)(H,15,16,17,18)/t9-,14-/m0/s1
• InChIKey: UYQAAOYTPJOHOR-XPTSAGLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(ethanesulfonyl)-5-(9H-purin-6-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(ethanesulfonyl)-5-(9H-purin-6-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(ethylsulfonyl)-5-(9H-purin-6-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.593954
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.040591
• LogD (pH = 7.4): -4.424383
• Log P: -2.556255
• Molar Refractivity: 88.7417 cm^3
• Polarizability: 34.458088 Å^3
• Polar Surface Area: 132.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.49
• LOG S: -1.9
• Polar Surface Area: 132.38 Å^2
• Rotatable Bonds: 3