6-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-5-chloropyridine-3-carboxylic acid

• ChemBase ID: 831392
• Molecular Formular: C13H16ClN3O2
• Molecular Mass: 281.73804
• Monoisotopic Mass: 281.09310445
• SMILES: N1(c2ncc(C(=O)O)cc2Cl)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)c1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C13H16ClN3O2/c1-16-3-2-8-6-17(7-11(8)16)12-10(14)4-9(5-15-12)13(18)19/h4-5,8,11H,2-3,6-7H2,1H3,(H,18,19)/t8-,11+/m0/s1
• InChIKey: BPHYEQQOJTYHNT-GZMMTYOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-5-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-5-chloropyridine-3-carboxylic acid
• Synonyms: 5-chloro-6-[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6573832
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0310695
• LogD (pH = 7.4): -1.1031588
• Log P: -1.0299195
• Molar Refractivity: 73.9747 cm^3
• Polarizability: 27.806593 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -3.23
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2