3-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-4-yl]propanoic acid

• ChemBase ID: 185553
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: n12c3c(c4c1ccc(c4)C)CCC[C@@H]3N(CCC(=O)O)CC2
• Canonical SMILES: OC(=O)CCN1CCn2c3[C@@H]1CCCc3c1c2ccc(c1)C
• InChI: InChI=1S/C18H22N2O2/c1-12-5-6-15-14(11-12)13-3-2-4-16-18(13)20(15)10-9-19(16)8-7-17(21)22/h5-6,11,16H,2-4,7-10H2,1H3,(H,21,22)/t16-/m0/s1
• InChIKey: PLWCFMWYVHEBMD-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl]propanoic acid
• IUPAC Traditional name: 3-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl]propanoic acid

Database IDs

• PubChem SID: 164241463
• PubChem CID: 738174

CALCULATED PROPERTIES

• Acid pKa: 3.7549257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60949117
• LogD (pH = 7.4): 0.3995434
• Log P: 0.605781
• Molar Refractivity: 86.4994 cm^3
• Polarizability: 34.29173 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds