N-butyl-N-(3-phenylprop-2-yn-1-yl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 694063
• Molecular Formular: C21H28N2O
• Molecular Mass: 324.45982
• Monoisotopic Mass: 324.22016353
• SMILES: C1(C2(C1)CCNCC2)C(=O)N(CC#Cc1ccccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)C1CC21CCNCC2)CC#Cc1ccccc1
• InChI: InChI=1S/C21H28N2O/c1-2-3-15-23(16-7-10-18-8-5-4-6-9-18)20(24)19-17-21(19)11-13-22-14-12-21/h4-6,8-9,19,22H,2-3,11-17H2,1H3
• InChIKey: WIOVHCVANYIRHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-(3-phenylprop-2-yn-1-yl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-butyl-N-(3-phenylprop-2-yn-1-yl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-butyl-N-(3-phenylprop-2-yn-1-yl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.053901367
• LogD (pH = 7.4): 0.63201416
• Log P: 3.166198
• Molar Refractivity: 96.0305 cm^3
• Polarizability: 38.142235 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.43
• LOG S: -3.64
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7