10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol

• ChemBase ID: 130376
• Molecular Formular: C18H25NO
• Molecular Mass: 271.3972
• Monoisotopic Mass: 271.19361443
• SMILES: Oc1ccc2c(c1)C1(C(C(N(CC1)CC1CC1)C2)C)C
• Canonical SMILES: Oc1ccc2c(c1)C1(C)CCN(C(C2)C1C)CC1CC1
• InChI: InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3
• InChIKey: YQYVFVRQLZMJKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-trien-4-ol
• IUPAC Traditional name: cyclazocine
• Synonyms: Cyclazocine

Database IDs

• CAS Number: 7346-09-0
• PubChem SID: 162224655
• PubChem CID: 19143
• CHEMBL: 279449
• Chemspider ID: 18063
• IUPHAR ligand ID: 1604
• KEGG ID: D03618
• Unique Ingredient Identifier: J5W1B1159C
• Wikipedia Title: Cyclazocine

CALCULATED PROPERTIES

• Acid pKa: 7.5935645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4826171
• LogD (pH = 7.4): 1.8587643
• Log P: 2.2594428
• Molar Refractivity: 82.6231 cm^3
• Polarizability: 32.232426 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

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