(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide

• ChemBase ID: 125543
• Molecular Formular: C19H26N2O
• Molecular Mass: 298.42254
• Monoisotopic Mass: 298.20451346
• SMILES: C[C@H]1C2Cc3c([C@@]1(CCN2CC1CC1)C)cc(cc3)C(=O)N
• Canonical SMILES: C[C@H]1C2Cc3c([C@]1(C)CCN2CC1CC1)cc(cc3)C(=O)N
• InChI: InChI=1S/C19H26N2O/c1-12-17-10-14-5-6-15(18(20)22)9-16(14)19(12,2)7-8-21(17)11-13-3-4-13/h5-6,9,12-13,17H,3-4,7-8,10-11H2,1-2H3,(H2,20,22)/t12-,17?,19+/m0/s1
• InChIKey: FAVQVALXVLMHLE-HIFNOKKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-triene-4-carboxamide
• IUPAC Traditional name: 8-carboxamidocyclazocine
• Synonyms: 8-Carboxamidocyclazocine

Database IDs

• CAS Number: 911207-68-6
• PubChem SID: 162219893
• PubChem CID: 57515150; 10086063
• Wikipedia Title: 8-Carboxamidocyclazocine

CALCULATED PROPERTIES

• Acid pKa: 14.718709
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6243731
• LogD (pH = 7.4): 0.027494686
• Log P: 2.8572516
• Molar Refractivity: 89.7206 cm^3
• Polarizability: 34.445103 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true