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

• ChemBase ID: 608595
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: [C@@]12([C@H](CN(C1)c1c(c(ncc1)OC)C#N)CN(C2)C)C(=O)O
• Canonical SMILES: N#Cc1c(OC)nccc1N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C15H18N4O3/c1-18-6-10-7-19(9-15(10,8-18)14(20)21)12-3-4-17-13(22-2)11(12)5-16/h3-4,10H,6-9H2,1-2H3,(H,20,21)/t10-,15-/m0/s1
• InChIKey: XHFGMOONYBUGCF-BONVTDFDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6457762
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.3190305
• LogD (pH = 7.4): -2.3207812
• Log P: -2.3180854
• Molar Refractivity: 80.4976 cm^3
• Polarizability: 30.293922 Å^3
• Polar Surface Area: 89.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.22
• LOG S: -4.78
• Polar Surface Area: 89.69 Å^2
• Rotatable Bonds: 3