(1S,9S,10S,11R,12Z,17S)-12-ethylidene-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-triene

• ChemBase ID: 207305
• Molecular Formular: C19H24N2
• Molecular Mass: 280.40726
• Monoisotopic Mass: 280.19394878
• SMILES: [C@]123[C@@H](Nc4c2cccc4)[C@H]([C@H]2/C(=C/C)/CN([C@H]1C2)CC3)C
• Canonical SMILES: C/C=C/1\CN2CC[C@@]34[C@@H]2C[C@H]1[C@H](C)[C@@H]3Nc1c4cccc1
• InChI: InChI=1S/C19H24N2/c1-3-13-11-21-9-8-19-15-6-4-5-7-16(15)20-18(19)12(2)14(13)10-17(19)21/h3-7,12,14,17-18,20H,8-11H2,1-2H3/b13-3+/t12-,14+,17-,18-,19+/m0/s1
• InChIKey: FLDBRPFNTUIDRT-TYZRXQNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S,10S,11R,12Z,17S)-12-ethylidene-10-methyl-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2(7),3,5-triene
• IUPAC Traditional name: (1S,9S,10S,11R,12Z,17S)-12-ethylidene-10-methyl-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2(7),3,5-triene

Database IDs

• PubChem SID: 164263215
• PubChem CID: 11870909

CALCULATED PROPERTIES

• Acid pKa: 19.97272
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6438568
• LogD (pH = 7.4): 0.29263413
• Log P: 2.8136036
• Molar Refractivity: 88.8176 cm^3
• Polarizability: 33.737793 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds