(3aS,6aS)-2-(ethanesulfonyl)-5-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 847131
• Molecular Formular: C17H26N4O5S
• Molecular Mass: 398.47714
• Monoisotopic Mass: 398.16239095
• SMILES: [C@]12([C@@H](CN(C(=O)c3n(nc(c3)CCC)C)C1)CN(S(=O)(=O)CC)C2)C(=O)O
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)CC)C(=O)O
• InChI: InChI=1S/C17H26N4O5S/c1-4-6-13-7-14(19(3)18-13)15(22)20-8-12-9-21(27(25,26)5-2)11-17(12,10-20)16(23)24/h7,12H,4-6,8-11H2,1-3H3,(H,23,24)/t12-,17-/m0/s1
• InChIKey: JARICWZHGPVPMV-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5874205
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.535017
• LogD (pH = 7.4): -3.9678085
• Log P: -0.7489583
• Molar Refractivity: 109.9443 cm^3
• Polarizability: 38.30166 Å^3
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.38
• LOG S: -3.09
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 5