(2R)-2-methyl-5-propyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one

• ChemBase ID: 180730
• Molecular Formular: C20H26N2O
• Molecular Mass: 310.43324
• Monoisotopic Mass: 310.20451346
• SMILES: c12[C@@]3(N(C(=O)C(CC3)CCC)CCCc2c2c([nH]1)cccc2)C
• Canonical SMILES: CCCC1CC[C@]2(N(C1=O)CCCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H26N2O/c1-3-7-14-11-12-20(2)18-16(9-6-13-22(20)19(14)23)15-8-4-5-10-17(15)21-18/h4-5,8,10,14,21H,3,6-7,9,11-13H2,1-2H3/t14?,20-/m1/s1
• InChIKey: XPZHHBKQVGOLSX-YBMSBYLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-methyl-5-propyl-7,18-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-1(11),12,14,16-tetraen-6-one
• IUPAC Traditional name: (2R)-2-methyl-5-propyl-7,18-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-1(11),12,14,16-tetraen-6-one

Database IDs

• PubChem SID: 164236640
• PubChem CID: 16395039

CALCULATED PROPERTIES

• Acid pKa: 15.23405
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0887914
• LogD (pH = 7.4): 4.088796
• Log P: 4.088796
• Molar Refractivity: 93.3277 cm^3
• Polarizability: 37.421333 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds