(3aS,6aS)-2-(6-chloropyridazin-3-yl)-5-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 777919
• Molecular Formular: C16H21ClN4O2
• Molecular Mass: 336.81654
• Monoisotopic Mass: 336.13530361
• SMILES: [C@@]12([C@H](CN(C1)c1nnc(cc1)Cl)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: Clc1ccc(nn1)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C16H21ClN4O2/c17-13-5-6-14(19-18-13)21-8-11-7-20(12-3-1-2-4-12)9-16(11,10-21)15(22)23/h5-6,11-12H,1-4,7-10H2,(H,22,23)/t11-,16-/m0/s1
• InChIKey: YAKWKKCELBQNOC-ZBEGNZNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(6-chloropyridazin-3-yl)-5-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(6-chloropyridazin-3-yl)-5-cyclopentyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(6-chloropyridazin-3-yl)-5-cyclopentylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0550926
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.81808126
• LogD (pH = 7.4): -0.81682736
• Log P: -0.8168217
• Molar Refractivity: 90.4554 cm^3
• Polarizability: 33.63704 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.13
• LOG S: -3.84
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3