1-[3-(methoxymethyl)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: 586318
• Molecular Formular: C23H27NO2
• Molecular Mass: 349.46598
• Monoisotopic Mass: 349.20417911
• SMILES: C1(CC(=O)N2CC(CC2)COC)c2c(CCc3c1cccc3)cccc2
• Canonical SMILES: COCC1CCN(C1)C(=O)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C23H27NO2/c1-26-16-17-12-13-24(15-17)23(25)14-22-20-8-4-2-6-18(20)10-11-19-7-3-5-9-21(19)22/h2-9,17,22H,10-16H2,1H3
• InChIKey: NZTHIMLCZVCXML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(methoxymethyl)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-(methoxymethyl)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)-3-(methoxymethyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.698687
• LogD (pH = 7.4): 3.698687
• Log P: 3.698687
• Molar Refractivity: 105.0997 cm^3
• Polarizability: 40.47807 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.76
• LOG S: -4.99
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3