1-[(2S)-2-(hydroxymethyl)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: 637794
• Molecular Formular: C22H25NO2
• Molecular Mass: 335.4394
• Monoisotopic Mass: 335.18852905
• SMILES: C1(CC(=O)N2[C@H](CO)CCC2)c2c(CCc3c1cccc3)cccc2
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C22H25NO2/c24-15-18-8-5-13-23(18)22(25)14-21-19-9-3-1-6-16(19)11-12-17-7-2-4-10-20(17)21/h1-4,6-7,9-10,18,21,24H,5,8,11-15H2/t18-/m0/s1
• InChIKey: JLXYIUNLSVANIW-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-(hydroxymethyl)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-[(2S)-2-(hydroxymethyl)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: [(2S)-1-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylacetyl)-2-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094483
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4553747
• LogD (pH = 7.4): 3.4553747
• Log P: 3.4553747
• Molar Refractivity: 100.0095 cm^3
• Polarizability: 38.55921 Å^3
• Polar Surface Area: 40.54 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: 3.39
• LOG S: -4.49
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3