3-{3-[(5s,7s)-5,7-diethyl-6-oxo-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]-1H-indol-1-yl}propanoic acid

• ChemBase ID: 221947
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: c1(C2N3C[C@]4(C(=O)[C@](CN2C4)(C3)CC)CC)cn(c2c1cccc2)CCC(=O)O
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1cn(c2c1cccc2)CCC(=O)O)CC
• InChI: InChI=1S/C23H29N3O3/c1-3-22-12-25-14-23(4-2,21(22)29)15-26(13-22)20(25)17-11-24(10-9-19(27)28)18-8-6-5-7-16(17)18/h5-8,11,20H,3-4,9-10,12-15H2,1-2H3,(H,27,28)/t20?,22-,23+
• InChIKey: GIBVPQBEMPJJED-BRTIRZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(5s,7s)-5,7-diethyl-6-oxo-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]-1H-indol-1-yl}propanoic acid
• IUPAC Traditional name: 3-{3-[(1r,5R,7S)-5,7-diethyl-6-oxo-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]indol-1-yl}propanoic acid

Database IDs

• PubChem SID: 164277857
• PubChem CID: 39377464

CALCULATED PROPERTIES

• Acid pKa: 3.3100653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4175124
• LogD (pH = 7.4): 0.87365097
• Log P: 1.3932357
• Molar Refractivity: 110.9798 cm^3
• Polarizability: 44.598904 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds