(2S,7S)-6-propyl-3,9-dioxa-6-azatricyclo[8.4.0.02,7]tetradeca-1(14),10,12-trien-13-ol

• ChemBase ID: 312783
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: c1(ccc2c(c1)[C@H]1[C@H](CO2)N(CCO1)CCC)O
• Canonical SMILES: CCCN1CCO[C@@H]2[C@@H]1COc1c2cc(cc1)O
• InChI: InChI=1S/C14H19NO3/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(11)18-9-12(14)15/h3-4,8,12,14,16H,2,5-7,9H2,1H3/t12-,14-/m0/s1
• InChIKey: YOILXOMTHPUMRG-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,7S)-6-propyl-3,9-dioxa-6-azatricyclo[8.4.0.0^2,^7]tetradeca-1(14),10,12-trien-13-ol
• IUPAC Traditional name: (2S,7S)-6-propyl-3,9-dioxa-6-azatricyclo[8.4.0.0^2,^7]tetradeca-1(14),10,12-trien-13-ol
• Synonyms: PD128907; PD 128907 HCl

Database IDs

• CAS Number: 112960-16-4

CALCULATED PROPERTIES

• Acid pKa: 9.764227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0944237
• LogD (pH = 7.4): 2.0171788
• Log P: 2.0622451
• Molar Refractivity: 68.7633 cm^3
• Polarizability: 27.096233 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: 5-alpha Reductase

Product Information

• Salt Data: HCl