N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-oxo-5-phenylpentanamide

• ChemBase ID: 588781
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: [C@@H]1(NC(=O)CCCC(=O)c2ccccc2)[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C19H25NO2/c21-18(15-6-2-1-3-7-15)10-5-11-19(22)20-17-13-12-14-8-4-9-16(14)17/h1-3,6-7,14,16-17H,4-5,8-13H2,(H,20,22)/t14-,16-,17-/m0/s1
• InChIKey: LYYUZNNSHJTWRG-XIRDDKMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-oxo-5-phenylpentanamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-oxo-5-phenylpentanamide
• Synonyms: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-5-oxo-5-phenylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.558227
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2045946
• LogD (pH = 7.4): 3.2045949
• Log P: 3.2045949
• Molar Refractivity: 86.9062 cm^3
• Polarizability: 34.072464 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.35
• LOG S: -4.25
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 6