(2R)-2-[(2S,4S)-7,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-4-yl]but-3-en-1-ol

• ChemBase ID: 306125
• Molecular Formular: C19H24N2O
• Molecular Mass: 296.40666
• Monoisotopic Mass: 296.1888634
• SMILES: c1ccc2c(c1)c1c([nH]2)[C@H]2N(CC1)CC[C@@H](C2)[C@@H](C=C)CO
• Canonical SMILES: OC[C@@H]([C@H]1CCN2[C@@H](C1)c1[nH]c3c(c1CC2)cccc3)C=C
• InChI: InChI=1S/C19H24N2O/c1-2-13(12-22)14-7-9-21-10-8-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14-,18-/m0/s1
• InChIKey: RYMNVEAAYOFGCI-DEYYWGMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2S,4S)-7,17-diazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-4-yl]but-3-en-1-ol
• IUPAC Traditional name: (2R)-2-[(2S,4S)-7,17-diazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-4-yl]but-3-en-1-ol
• Synonyms: Antirhine

Database IDs

• CAS Number: 16049-28-8

CALCULATED PROPERTIES

• Acid pKa: 16.374962
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.82050484
• LogD (pH = 7.4): 2.3989296
• Log P: 2.68389
• Molar Refractivity: 90.8815 cm^3
• Polarizability: 36.22085 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder