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

• ChemBase ID: 473408
• Molecular Formular: C26H26N2O2
• Molecular Mass: 398.49684
• Monoisotopic Mass: 398.19942808
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)N[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: O=C(CC1c2ccccc2CCc2c1cccc2)N[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C26H26N2O2/c27-26(30)24(16-18-8-2-1-3-9-18)28-25(29)17-23-21-12-6-4-10-19(21)14-15-20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2,(H2,27,30)(H,28,29)/t24-/m0/s1
• InChIKey: XORJWSNEBODOOK-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.890078
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.3523674
• LogD (pH = 7.4): 4.3523664
• Log P: 4.3523674
• Molar Refractivity: 118.629 cm^3
• Polarizability: 45.79811 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 2
• Log P: 4.04
• LOG S: -4.13