(1S,9R,13S)-10-(cyclopropylmethyl)-13-methoxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol

• ChemBase ID: 128460
• Molecular Formular: C18H25NO2
• Molecular Mass: 287.3966
• Monoisotopic Mass: 287.18852905
• SMILES: Oc1ccc2C[C@H]3N(CC[C@@](C)(c2c1)[C@@H]3OC)CC1CC1
• Canonical SMILES: CO[C@@H]1[C@H]2Cc3c([C@]1(C)CCN2CC1CC1)cc(cc3)O
• InChI: InChI=1S/C18H25NO2/c1-18-7-8-19(11-12-3-4-12)16(17(18)21-2)9-13-5-6-14(20)10-15(13)18/h5-6,10,12,16-17,20H,3-4,7-9,11H2,1-2H3/t16-,17-,18+/m1/s1
• InChIKey: IOZWXJXXVLARQC-KURKYZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R,13S)-10-(cyclopropylmethyl)-13-methoxy-1-methyl-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-trien-4-ol
• IUPAC Traditional name: (1S,9R,13S)-10-(cyclopropylmethyl)-13-methoxy-1-methyl-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-trien-4-ol
• Synonyms: Moxazocine

Database IDs

• CAS Number: 58239-89-7
• PubChem SID: 162222767
• PubChem CID: 20055504
• Chemspider ID: 16737008
• Wikipedia Title: Moxazocine

CALCULATED PROPERTIES

• Acid pKa: 7.4707675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4003694
• LogD (pH = 7.4): 1.9716746
• Log P: 2.292388
• Molar Refractivity: 84.1102 cm^3
• Polarizability: 32.90506 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true