(2S)-4-methyl-2-(2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamido)pentanamide

• ChemBase ID: 620235
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)N[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)CC1c2ccccc2CCc2c1cccc2)C
• InChI: InChI=1S/C23H28N2O2/c1-15(2)13-21(23(24)27)25-22(26)14-20-18-9-5-3-7-16(18)11-12-17-8-4-6-10-19(17)20/h3-10,15,20-21H,11-14H2,1-2H3,(H2,24,27)(H,25,26)/t21-/m0/s1
• InChIKey: NSDXYJOHTZBDCQ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-(2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamido)pentanamide
• IUPAC Traditional name: (2S)-4-methyl-2-(2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamido)pentanamide
• Synonyms: N~2~-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylacetyl)-L-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.055869
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9501512
• LogD (pH = 7.4): 3.9501505
• Log P: 3.9501512
• Molar Refractivity: 107.6836 cm^3
• Polarizability: 41.715553 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.08
• LOG S: -4.0
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 5