(3aR,6aR)-2-{[(1,3-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 472781
• Molecular Formular: C15H23N5O5S
• Molecular Mass: 385.43862
• Monoisotopic Mass: 385.14198986
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)CC(=O)Nc1c(nn(c1)C)C)C(=O)O
• Canonical SMILES: O=C(Nc1cn(nc1C)C)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C15H23N5O5S/c1-10-12(6-18(2)17-10)16-13(21)7-19-4-11-5-20(26(3,24)25)9-15(11,8-19)14(22)23/h6,11H,4-5,7-9H2,1-3H3,(H,16,21)(H,22,23)/t11-,15-/m1/s1
• InChIKey: NPPQICKGZYXGQE-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-{[(1,3-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-{[(1,3-dimethylpyrazol-4-yl)carbamoyl]methyl}-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl}-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7100646
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -5.059838
• LogD (pH = 7.4): -5.5417023
• Log P: -5.0490355
• Molar Refractivity: 105.3867 cm^3
• Polarizability: 36.373875 Å^3
• Polar Surface Area: 124.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.04
• LOG S: -3.29
• Polar Surface Area: 124.84 Å^2
• Rotatable Bonds: 4