(8S)-6-amino-2,2-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione hydrochloride

• ChemBase ID: 191041
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)N)c1c([nH]2)cccc1.Cl
• Canonical SMILES: NN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C16H18N4O2.ClH/c1-16(2)14-10(9-5-3-4-6-11(9)18-14)7-12-15(22)19(17)8-13(21)20(12)16;/h3-6,12,18H,7-8,17H2,1-2H3;1H/t12-;/m0./s1
• InChIKey: IUHVFJUGDWKTIT-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-amino-2,2-dimethyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione hydrochloride
• IUPAC Traditional name: (8S)-6-amino-2,2-dimethyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione hydrochloride

Database IDs

• PubChem SID: 164246951
• PubChem CID: 24761130

CALCULATED PROPERTIES

• Acid pKa: 15.208051
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.40787956
• LogD (pH = 7.4): 0.40885416
• Log P: 0.4088666
• Molar Refractivity: 82.6763 cm^3
• Polarizability: 32.639965 Å^3
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds