N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(morpholin-4-yl)benzamide

• ChemBase ID: 327753
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: c1(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)c(N2CCOCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C19H26N2O2/c22-19(20-17-9-8-14-4-3-6-15(14)17)16-5-1-2-7-18(16)21-10-12-23-13-11-21/h1-2,5,7,14-15,17H,3-4,6,8-13H2,(H,20,22)/t14-,15-,17-/m0/s1
• InChIKey: BLRJLHCTLUPUDJ-ZOBUZTSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(morpholin-4-yl)benzamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(morpholin-4-yl)benzamide
• Synonyms: 2-morpholin-4-yl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.399073
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9246416
• LogD (pH = 7.4): 2.924642
• Log P: 2.924642
• Molar Refractivity: 91.7684 cm^3
• Polarizability: 34.903324 Å^3
• Polar Surface Area: 41.57 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: 2.29
• LOG S: -3.45
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3