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

• ChemBase ID: 759480
• Molecular Formular: C19H26N2O
• Molecular Mass: 298.42254
• Monoisotopic Mass: 298.20451346
• SMILES: c1(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)c(N2CCCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C19H26N2O/c22-19(20-17-11-10-14-6-5-8-15(14)17)16-7-1-2-9-18(16)21-12-3-4-13-21/h1-2,7,9,14-15,17H,3-6,8,10-13H2,(H,20,22)/t14-,15-,17-/m0/s1
• InChIKey: HIKVJRMUPACTIA-ZOBUZTSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.409729
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5484354
• LogD (pH = 7.4): 3.5489337
• Log P: 3.54894
• Molar Refractivity: 90.2349 cm^3
• Polarizability: 34.214695 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.35
• LOG S: -4.24
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3