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

• ChemBase ID: 582459
• Molecular Formular: C16H21N3
• Molecular Mass: 255.35804
• Monoisotopic Mass: 255.17354769
• SMILES: N1(C[C@H]2[C@@H](C1)CN(C2)C)Cc1c2c([nH]cc2)ccc1
• Canonical SMILES: CN1C[C@@H]2[C@H](C1)CN(C2)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C16H21N3/c1-18-7-13-10-19(11-14(13)8-18)9-12-3-2-4-16-15(12)5-6-17-16/h2-6,13-14,17H,7-11H2,1H3/t13-,14+
• InChIKey: BWWZKYGWXJWESP-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.340813
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.1174774
• LogD (pH = 7.4): -1.8553371
• Log P: 1.5862275
• Molar Refractivity: 79.2967 cm^3
• Polarizability: 31.948526 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: 1.63
• LOG S: -1.45
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 2