(3aS,6aS)-2-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 775252
• Molecular Formular: C14H22N4O4S
• Molecular Mass: 342.41388
• Monoisotopic Mass: 342.1361762
• SMILES: S(=O)(=O)(c1n(nc(c1)C)CC)N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O
• Canonical SMILES: CCn1nc(cc1S(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O)C
• InChI: InChI=1S/C14H22N4O4S/c1-4-18-12(5-10(2)15-18)23(21,22)17-7-11-6-16(3)8-14(11,9-17)13(19)20/h5,11H,4,6-9H2,1-3H3,(H,19,20)/t11-,14-/m0/s1
• InChIKey: NILKAUJZWOYKDG-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(2-ethyl-5-methylpyrazol-3-ylsulfonyl)-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.744462
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4417496
• LogD (pH = 7.4): -3.4613705
• Log P: -3.4418898
• Molar Refractivity: 95.1757 cm^3
• Polarizability: 33.232353 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.34
• LOG S: -4.06
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3