(15R,17R,19S)-15-ethyl-17-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaene

• ChemBase ID: 304841
• Molecular Formular: C20H24N2O
• Molecular Mass: 308.41736
• Monoisotopic Mass: 308.1888634
• SMILES: c1ccc2c(c1)c1c3n2[C@@H](C[C@]2([C@@H]3N(CC1)CC=C2)CC)OC
• Canonical SMILES: CO[C@@H]1C[C@]2(CC)C=CCN3[C@@H]2c2n1c1ccccc1c2CC3
• InChI: InChI=1S/C20H24N2O/c1-3-20-10-6-11-21-12-9-15-14-7-4-5-8-16(14)22(17(13-20)23-2)18(15)19(20)21/h4-8,10,17,19H,3,9,11-13H2,1-2H3/t17-,19-,20+/m1/s1
• InChIKey: GVXROOJTLRFORO-RLLQIKCJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15R,17R,19S)-15-ethyl-17-methoxy-1,11-diazapentacyclo[9.6.2.0^2,^7.0^8,^1^8.0^1^5,^1^9]nonadeca-2,4,6,8(18),13-pentaene
• IUPAC Traditional name: (15R,17R,19S)-15-ethyl-17-methoxy-1,11-diazapentacyclo[9.6.2.0^2,^7.0^8,^1^8.0^1^5,^1^9]nonadeca-2,4,6,8(18),13-pentaene
• Synonyms: 16-epi-O-Methyl-14,15-didehydrovincanol; 16-O-Methyl-14,15-didehydroisovincanol

Database IDs

• CAS Number: 112237-71-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6557403
• LogD (pH = 7.4): 3.6174648
• Log P: 3.6653
• Molar Refractivity: 94.1764 cm^3
• Polarizability: 37.398975 Å^3
• Polar Surface Area: 17.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder