N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

• ChemBase ID: 733898
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: C(=O)(c1n(ccc1)C)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(C(=O)c1cccn1C)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C15H20N2O2/c1-17-9-3-6-13(17)14(18)15(19)16-12-8-7-10-4-2-5-11(10)12/h3,6,9-12H,2,4-5,7-8H2,1H3,(H,16,19)/t10-,11-,12-/m0/s1
• InChIKey: ZIEPUKHGRULXQO-SRVKXCTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
• Synonyms: 2-(1-methyl-1H-pyrrol-2-yl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.854955
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1183188
• LogD (pH = 7.4): 2.1183174
• Log P: 2.1183188
• Molar Refractivity: 72.7398 cm^3
• Polarizability: 28.021935 Å^3
• Polar Surface Area: 51.1 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: 1.74
• LOG S: -2.58
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 3