(3aS,6aS)-2-(ethanesulfonyl)-5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 532119
• Molecular Formular: C15H19N5O4S
• Molecular Mass: 365.40746
• Monoisotopic Mass: 365.11577511
• SMILES: [C@]12([C@@H](CN(c3c4c(ncn3)[nH]cc4)C1)CN(S(=O)(=O)CC)C2)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)c1ncnc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C15H19N5O4S/c1-2-25(23,24)20-6-10-5-19(7-15(10,8-20)14(21)22)13-11-3-4-16-12(11)17-9-18-13/h3-4,9-10H,2,5-8H2,1H3,(H,21,22)(H,16,17,18)/t10-,15-/m0/s1
• InChIKey: LHIKLCPKMPKRSH-BONVTDFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(ethanesulfonyl)-5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(ethanesulfonyl)-5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(ethylsulfonyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7679572
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.4821935
• LogD (pH = 7.4): -2.8837175
• Log P: -2.466737
• Molar Refractivity: 90.9177 cm^3
• Polarizability: 35.283806 Å^3
• Polar Surface Area: 119.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.21
• LOG S: -2.96
• Polar Surface Area: 119.49 Å^2
• Rotatable Bonds: 3