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

• ChemBase ID: 393249
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)N[C@@H](CC(=O)N)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](CC(=O)N)NC(=O)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C22H24N2O4/c1-28-22(27)19(13-20(23)25)24-21(26)12-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-9,18-19H,10-13H2,1H3,(H2,23,25)(H,24,26)/t19-/m0/s1
• InChIKey: QUXULZQVQZZCPR-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.399631
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.200123
• LogD (pH = 7.4): 2.2001195
• Log P: 2.2001233
• Molar Refractivity: 104.8145 cm^3
• Polarizability: 40.637787 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.69
• LOG S: -4.58
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 6