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

• ChemBase ID: 693228
• Molecular Formular: C17H28N4O4S
• Molecular Mass: 384.49362
• Monoisotopic Mass: 384.1831264
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)CCCn1nc(cc1C)C)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)CCCn1nc(cc1C)C)C(=O)O
• InChI: InChI=1S/C17H28N4O4S/c1-4-26(24,25)20-10-15-9-19(11-17(15,12-20)16(22)23)6-5-7-21-14(3)8-13(2)18-21/h8,15H,4-7,9-12H2,1-3H3,(H,22,23)/t15-,17-/m0/s1
• InChIKey: WPWWCNNLJZNRIX-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6553442
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4347908
• LogD (pH = 7.4): -3.4366884
• Log P: -3.4331226
• Molar Refractivity: 110.0013 cm^3
• Polarizability: 38.660545 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.63
• LOG S: -5.46
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 6