2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-6-phenylpyridine-3-carboxylic acid

• ChemBase ID: 638289
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(N2C[C@@H]3[C@H](C2)CCN3C)c(C(=O)O)ccc(n1)c1ccccc1
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)c1nc(ccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H21N3O2/c1-21-10-9-14-11-22(12-17(14)21)18-15(19(23)24)7-8-16(20-18)13-5-3-2-4-6-13/h2-8,14,17H,9-12H2,1H3,(H,23,24)/t14-,17+/m0/s1
• InChIKey: ACMNHCCYOYHWBG-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-6-phenylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-6-phenylpyridine-3-carboxylic acid
• Synonyms: 2-[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-6-phenylnicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4753337
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3225344
• LogD (pH = 7.4): 0.3841725
• Log P: 0.3882647
• Molar Refractivity: 93.9341 cm^3
• Polarizability: 36.81383 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -3.44
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3