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

• ChemBase ID: 585101
• Molecular Formular: C22H24FN3
• Molecular Mass: 349.4444632
• Monoisotopic Mass: 349.195426
• SMILES: N1([C@H]2[C@H](CN(C2)Cc2cc3c([nH]cc3)cc2)CC1)Cc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CN1CC[C@@H]2[C@H]1CN(C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H24FN3/c23-20-4-2-1-3-18(20)14-26-10-8-19-13-25(15-22(19)26)12-16-5-6-21-17(11-16)7-9-24-21/h1-7,9,11,19,22,24H,8,10,12-15H2/t19-,22+/m0/s1
• InChIKey: AEMFAUOVPSOGLJ-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.408474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3918515
• LogD (pH = 7.4): 1.8763342
• Log P: 3.8532166
• Molar Refractivity: 103.7867 cm^3
• Polarizability: 41.13765 Å^3
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.85
• LOG S: -3.17
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 4