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

• ChemBase ID: 419966
• Molecular Formular: C14H22N4O4S
• Molecular Mass: 342.41388
• Monoisotopic Mass: 342.1361762
• SMILES: S(=O)(=O)(c1n(ncc1)CCC)N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O
• Canonical SMILES: CCCn1nccc1S(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C14H22N4O4S/c1-3-6-18-12(4-5-15-18)23(21,22)17-8-11-7-16(2)9-14(11,10-17)13(19)20/h4-5,11H,3,6-10H2,1-2H3,(H,19,20)/t11-,14-/m0/s1
• InChIKey: JKWSCUQHXXLEKM-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5900056
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0507314
• LogD (pH = 7.4): -3.0706024
• Log P: -3.0510058
• Molar Refractivity: 95.1082 cm^3
• Polarizability: 33.307808 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.41
• LOG S: -4.12
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4