2-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-5-fluoro-3-methyl-1H-indole

• ChemBase ID: 730941
• Molecular Formular: C17H22FN3
• Molecular Mass: 287.3750832
• Monoisotopic Mass: 287.17977594
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1C[C@H]2[C@H](N(CC2)C)C1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C17H22FN3/c1-11-14-7-13(18)3-4-15(14)19-16(11)9-21-8-12-5-6-20(2)17(12)10-21/h3-4,7,12,17,19H,5-6,8-10H2,1-2H3/t12-,17+/m0/s1
• InChIKey: NQGSYTYMPGOFSL-YVEFUNNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-5-fluoro-3-methyl-1H-indole
• IUPAC Traditional name: 2-{[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-5-fluoro-3-methyl-1H-indole
• Synonyms: 5-fluoro-3-methyl-2-{[(3aS*,6aS*)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]methyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.810823
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0825133
• LogD (pH = 7.4): 0.35391408
• Log P: 2.562166
• Molar Refractivity: 84.0928 cm^3
• Polarizability: 33.28267 Å^3
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.92
• LOG S: -1.93
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 2