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

• ChemBase ID: 700685
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: C(=O)(N[C@@H]1[C@@H]2[C@H](CC1)CCC2)c1cc(N2CCOCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N1CCOCC1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C19H26N2O2/c22-19(20-18-8-7-14-3-2-6-17(14)18)15-4-1-5-16(13-15)21-9-11-23-12-10-21/h1,4-5,13-14,17-18H,2-3,6-12H2,(H,20,22)/t14-,17-,18-/m0/s1
• InChIKey: CULFKCAVJNIIMQ-WBAXXEDZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.186051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9246395
• LogD (pH = 7.4): 2.924642
• Log P: 2.924642
• Molar Refractivity: 91.7684 cm^3
• Polarizability: 34.902164 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: 0.66
• LOG S: -2.06
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3