1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}ethan-1-one

• ChemBase ID: 755971
• Molecular Formular: C24H24N2OS
• Molecular Mass: 388.52516
• Monoisotopic Mass: 388.1609344
• SMILES: N1(C(=O)CC2c3c(CCc4c2cccc4)cccc3)C(c2nccs2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C24H24N2OS/c27-23(26-14-5-10-22(26)24-25-13-15-28-24)16-21-19-8-3-1-6-17(19)11-12-18-7-2-4-9-20(18)21/h1-4,6-9,13,15,21-22H,5,10-12,14,16H2
• InChIKey: JKGOAWIXARDMLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}ethanone
• Synonyms: 2-[1-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylacetyl)-2-pyrrolidinyl]-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7539334
• LogD (pH = 7.4): 4.754096
• Log P: 4.7540984
• Molar Refractivity: 112.9403 cm^3
• Polarizability: 43.458775 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.55
• LOG S: -5.35
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3