(1S)-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-5,6-diol

• ChemBase ID: 127101
• Molecular Formular: C16H15NO2
• Molecular Mass: 253.2958
• Monoisotopic Mass: 253.11027873
• SMILES: Oc1c2c(ccc1O)[C@H]1c3c(cccc3C2)CNC1
• Canonical SMILES: Oc1c(O)ccc2c1Cc1cccc3c1[C@H]2CNC3
• InChI: InChI=1S/C16H15NO2/c18-14-5-4-11-12(16(14)19)6-9-2-1-3-10-7-17-8-13(11)15(9)10/h1-5,13,17-19H,6-8H2/t13-/m0/s1
• InChIKey: ZQTSNGJHMUKLOM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-15-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-2,4,6,9,11,13(17)-hexaene-5,6-diol
• IUPAC Traditional name: (1S)-15-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-2,4,6,9,11,13(17)-hexaene-5,6-diol
• Synonyms: Dinapsoline

Database IDs

• CAS Number: 458563-40-1
• PubChem SID: 162221424
• PubChem CID: 9816455
• Chemspider ID: 7992205
• Wikipedia Title: Dinapsoline

CALCULATED PROPERTIES

• Acid pKa: 9.7405205
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.55443615
• LogD (pH = 7.4): 0.69050586
• Log P: 1.9561346
• Molar Refractivity: 74.8232 cm^3
• Polarizability: 28.403387 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true