(1S,10R,12R,13R,20S)-12-methyl-8,17-diazahexacyclo[11.6.1.110,13.01,10.02,7.017,20]henicosa-2,4,6,14-tetraene-9,11-dione

• ChemBase ID: 304713
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: c1ccc2c(c1)[C@@]13[C@]4(C(=O)N2)C[C@]2([C@@H]1N(CC=C2)CC3)[C@H](C4=O)C
• Canonical SMILES: O=C1Nc2ccccc2[C@]23[C@]41C[C@@]1([C@H](C4=O)C)[C@@H]3N(CC2)CC=C1
• InChI: InChI=1S/C20H20N2O2/c1-12-15(23)20-11-18(12)7-4-9-22-10-8-19(20,16(18)22)13-5-2-3-6-14(13)21-17(20)24/h2-7,12,16H,8-11H2,1H3,(H,21,24)/t12-,16-,18-,19+,20+/m0/s1
• InChIKey: RVVXEECWQBKQNP-DJKGFLTMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,12R,13R,20S)-12-methyl-8,17-diazahexacyclo[11.6.1.1^1^0,^1^3.0^1,^1^0.0^2,^7.0^1^7,^2^0]henicosa-2,4,6,14-tetraene-9,11-dione
• IUPAC Traditional name: (1S,10R,12R,13R,20S)-12-methyl-8,17-diazahexacyclo[11.6.1.1^1^0,^1^3.0^1,^1^0.0^2,^7.0^1^7,^2^0]henicosa-2,4,6,14-tetraene-9,11-dione
• Synonyms: Meloscandonine

Database IDs

• CAS Number: 28645-27-4

CALCULATED PROPERTIES

• Acid pKa: 13.152232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.68609357
• LogD (pH = 7.4): 1.0786198
• Log P: 2.1079032
• Molar Refractivity: 92.7618 cm^3
• Polarizability: 35.01655 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder