(1R,9R,10S,12R,13E,16S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol

• ChemBase ID: 305651
• Molecular Formular: C19H22N2O
• Molecular Mass: 294.39078
• Monoisotopic Mass: 294.17321333
• SMILES: c1ccc2c(c1)[C@@]13[C@@H](N2)[C@H]2N4[C@@H](C1)C([C@@H](C2)/C(=C\C)/C4)[C@H]3O
• Canonical SMILES: C/C=C\1/CN2[C@@H]3C4[C@H]1C[C@H]2[C@H]1[C@@]([C@@H]4O)(C3)c2c(N1)cccc2
• InChI: InChI=1S/C19H22N2O/c1-2-10-9-21-14-7-11(10)16-15(21)8-19(18(16)22)12-5-3-4-6-13(12)20-17(14)19/h2-6,11,14-18,20,22H,7-9H2,1H3/b10-2-/t11-,14-,15-,16?,17-,18+,19+/m0/s1
• InChIKey: HEKXGHRRYWMPER-RWFFMQQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R,10S,12R,13E,16S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2,4,6-trien-18-ol
• IUPAC Traditional name: (1R,9R,10S,12R,13E,16S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2,4,6-trien-18-ol
• Synonyms: Nortetraphyllicine

Database IDs

• CAS Number: 68160-76-9

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.275734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5428531
• LogD (pH = 7.4): 1.0579274
• Log P: 1.366491
• Molar Refractivity: 88.0189 cm^3
• Polarizability: 33.59318 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 0

PROPERTIES

Physical Property

• Apperance: Powder