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

• ChemBase ID: 222294
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1(C2N3C[C@@]4(C(=O)[C@](C3)(CN2C4)CC)C)cn(c2c1cccc2)CCC(=O)O
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1cn(c2c1cccc2)CCC(=O)O)C
• InChI: InChI=1S/C22H27N3O3/c1-3-22-13-24-11-21(2,20(22)28)12-25(14-22)19(24)16-10-23(9-8-18(26)27)17-7-5-4-6-15(16)17/h4-7,10,19H,3,8-9,11-14H2,1-2H3,(H,26,27)/t19?,21-,22+
• InChIKey: NBUBMQJKVAKTQN-XDNSSPFJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278204
• PubChem CID: 39377905

CALCULATED PROPERTIES

• Acid pKa: 3.1294146
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0794263
• LogD (pH = 7.4): 0.40340552
• Log P: 1.0586118
• Molar Refractivity: 106.3788 cm^3
• Polarizability: 42.755825 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds