(2R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),3,9,12,14-pentaene

• ChemBase ID: 125655
• Molecular Formular: C16H18N2
• Molecular Mass: 238.32752
• Monoisotopic Mass: 238.14699859
• SMILES: c1c2c3c(cccc3[nH]1)[C@H]1C=C(CN([C@@H]1C2)C)C
• Canonical SMILES: CC1=C[C@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1
• InChI: InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1
• InChIKey: XJOOMMHNYOJWCZ-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(16),3,9,12,14-pentaene
• IUPAC Traditional name: agroclavine
• Synonyms: 6,8-Dimethyl-8,9-didehydroergoline; 8,9-Didehydro-6,8-dimethylergoline; Agroclavine

Database IDs

• CAS Number: 548-42-5
• PubChem SID: 162220005
• PubChem CID: 73484
• CHEBI ID: 2519
• CHEMBL: 449081
• Chemspider ID: 66176
• Wikipedia Title: Agroclavine

CALCULATED PROPERTIES

• Acid pKa: 17.046698
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.031145647
• LogD (pH = 7.4): 1.731962
• Log P: 2.775077
• Molar Refractivity: 76.0076 cm^3
• Polarizability: 30.123646 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true