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

• ChemBase ID: 184324
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: n12c3c(c4c1ccc(c4)C1CCCCC1)CCC[C@@H]3N(CCC(=O)O)CC2
• Canonical SMILES: OC(=O)CCN1CCn2c3[C@@H]1CCCc3c1c2ccc(c1)C1CCCCC1
• InChI: InChI=1S/C23H30N2O2/c26-22(27)11-12-24-13-14-25-20-10-9-17(16-5-2-1-3-6-16)15-19(20)18-7-4-8-21(24)23(18)25/h9-10,15-16,21H,1-8,11-14H2,(H,26,27)/t21-/m0/s1
• InChIKey: OLMDOBSZEZQBDZ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5S)-12-cyclohexyl-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-cyclohexyl-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: 164240234
• PubChem CID: 1118444

CALCULATED PROPERTIES

• Acid pKa: 3.7395785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2116015
• LogD (pH = 7.4): 1.9952158
• Log P: 2.207403
• Molar Refractivity: 107.6498 cm^3
• Polarizability: 42.77935 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds