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

• ChemBase ID: 222174
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: [C@@]12(C(=O)[C@@]3(CN(C(c4cn(c5c4cccc5)CCC(=O)O)N(C2)C3)C1)C)C(C)C
• Canonical SMILES: OC(=O)CCn1cc(c2c1cccc2)C1N2C[C@]3(CN1C[C@@](C2)(C3=O)C(C)C)C
• InChI: InChI=1S/C23H29N3O3/c1-15(2)23-13-25-11-22(3,21(23)29)12-26(14-23)20(25)17-10-24(9-8-19(27)28)18-7-5-4-6-16(17)18/h4-7,10,15,20H,8-9,11-14H2,1-3H3,(H,27,28)/t20?,22-,23+
• InChIKey: NEJJKEGKHUGTJR-BRTIRZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(5s,7s)-5-methyl-6-oxo-7-(propan-2-yl)-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-isopropyl-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: 164278084
• PubChem CID: 39377741

CALCULATED PROPERTIES

• Acid pKa: 4.227479
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.259986
• LogD (pH = 7.4): 0.7160947
• Log P: 1.2357053
• Molar Refractivity: 110.9274 cm^3
• Polarizability: 44.598904 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds