1-[3-(dimethylamino)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: 314854
• Molecular Formular: C23H28N2O
• Molecular Mass: 348.48122
• Monoisotopic Mass: 348.22016353
• SMILES: C1(CC(=O)N2CC(CC2)N(C)C)c2c(CCc3c1cccc3)cccc2
• Canonical SMILES: CN(C1CCN(C1)C(=O)CC1c2ccccc2CCc2c1cccc2)C
• InChI: InChI=1S/C23H28N2O/c1-24(2)19-13-14-25(16-19)23(26)15-22-20-9-5-3-7-17(20)11-12-18-8-4-6-10-21(18)22/h3-10,19,22H,11-16H2,1-2H3
• InChIKey: PGUVELJEOLYVTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(dimethylamino)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-[3-(dimethylamino)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: 1-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylacetyl)-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5502529
• LogD (pH = 7.4): 2.2204077
• Log P: 3.6467586
• Molar Refractivity: 107.0917 cm^3
• Polarizability: 41.334484 Å^3
• Polar Surface Area: 23.55 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: 3.72
• LOG S: -3.76
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2