(3aR,6aR)-2-methanesulfonyl-5-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 691716
• Molecular Formular: C14H18N6O4S
• Molecular Mass: 366.39552
• Monoisotopic Mass: 366.11102409
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1nc2n(n1)cccn2)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1nn2c(n1)nccc2
• InChI: InChI=1S/C14H18N6O4S/c1-25(23,24)19-6-10-5-18(8-14(10,9-19)12(21)22)7-11-16-13-15-3-2-4-20(13)17-11/h2-4,10H,5-9H2,1H3,(H,21,22)/t10-,14-/m1/s1
• InChIKey: UAXWHIQFNQZUHR-QMTHXVAHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4782195
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -3.720866
• LogD (pH = 7.4): -4.3586173
• Log P: -3.6761622
• Molar Refractivity: 99.2001 cm^3
• Polarizability: 34.18153 Å^3
• Polar Surface Area: 121.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.63
• LOG S: -4.71
• Polar Surface Area: 121.0 Å^2
• Rotatable Bonds: 3