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

• ChemBase ID: 696511
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: [C@@]12([C@H](CN(c3nc(ccc3C#N)C(C)C)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: N#Cc1ccc(nc1N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O)C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)18-8-7-15(9-22)19(23-18)25-11-16-10-24(17-5-3-4-6-17)12-21(16,13-25)20(26)27/h7-8,14,16-17H,3-6,10-13H2,1-2H3,(H,26,27)/t16-,21-/m0/s1
• InChIKey: ZALQHKDSDBENEE-KKSFZXQISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1128242
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.56833076
• LogD (pH = 7.4): 0.569702
• Log P: 0.56970584
• Molar Refractivity: 104.2405 cm^3
• Polarizability: 39.805927 Å^3
• Polar Surface Area: 80.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.25
• LOG S: -7.0
• Polar Surface Area: 80.46 Å^2
• Rotatable Bonds: 4