N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-methoxy-3-(morpholin-4-yl)benzamide

• ChemBase ID: 833026
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: C(=O)(N[C@@H]1[C@@H]2[C@H](CC1)CCC2)c1cc(N2CCOCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1N1CCOCC1)C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C20H28N2O3/c1-24-19-8-6-15(13-18(19)22-9-11-25-12-10-22)20(23)21-17-7-5-14-3-2-4-16(14)17/h6,8,13-14,16-17H,2-5,7,9-12H2,1H3,(H,21,23)/t14-,16-,17-/m0/s1
• InChIKey: IXMIIJDZXVNBBO-XIRDDKMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-methoxy-3-(morpholin-4-yl)benzamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-methoxy-3-(morpholin-4-yl)benzamide
• Synonyms: 4-methoxy-3-morpholin-4-yl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]benzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.7669709
• Log P: 2.7669709
• Molar Refractivity: 98.2316 cm^3
• Polarizability: 37.426834 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.258195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7669704

供应商提供(Chembridge)

• Log P: 0.92
• LOG S: -2.5
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1