(2S)-1-(2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetyl)pyrrolidine-2-carboxamide

• ChemBase ID: 489546
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: N1(C(=O)CC2c3c(CCc4c2cccc4)cccc3)[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C22H24N2O2/c23-22(26)20-10-5-13-24(20)21(25)14-19-17-8-3-1-6-15(17)11-12-16-7-2-4-9-18(16)19/h1-4,6-9,19-20H,5,10-14H2,(H2,23,26)/t20-/m0/s1
• InChIKey: CLLOPCTUTBOWOH-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.060837
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9687066
• LogD (pH = 7.4): 2.9687066
• Log P: 2.9687066
• Molar Refractivity: 101.6991 cm^3
• Polarizability: 39.139503 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.0
• LOG S: -3.92
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3