1-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one

• ChemBase ID: 376703
• Molecular Formular: C17H21FN4O
• Molecular Mass: 316.3732432
• Monoisotopic Mass: 316.16993953
• SMILES: N1(C(=O)CCc2nc3c([nH]2)ccc(c3)F)C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C17H21FN4O/c18-12-3-4-13-14(8-12)21-16(20-13)5-6-17(23)22-9-11-2-1-7-19-15(11)10-22/h3-4,8,11,15,19H,1-2,5-7,9-10H2,(H,20,21)/t11-,15+/m0/s1
• InChIKey: HCDNZCHYFHHIFU-XHDPSFHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• IUPAC Traditional name: 1-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• Synonyms: 5-fluoro-2-{3-[(4aS*,7aS*)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-3-oxopropyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.903024
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3976877
• LogD (pH = 7.4): -1.1410533
• Log P: 1.0247008
• Molar Refractivity: 84.7113 cm^3
• Polarizability: 33.987434 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.82
• LOG S: -3.06
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3