7-(cyclopropylmethyl)-N-[(3-fluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase ID: 433273
• Molecular Formular: C20H26FN3O2
• Molecular Mass: 359.4377432
• Monoisotopic Mass: 359.20090531
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)NCc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C20H26FN3O2/c21-17-4-1-3-16(11-17)12-22-19(26)24-10-8-20(14-24)7-2-9-23(18(20)25)13-15-5-6-15/h1,3-4,11,15H,2,5-10,12-14H2,(H,22,26)
• InChIKey: DPQJCGHTLNKDMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(cyclopropylmethyl)-N-[(3-fluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC Traditional name: 7-(cyclopropylmethyl)-N-[(3-fluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• Synonyms: 7-(cyclopropylmethyl)-N-(3-fluorobenzyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.527212
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9068544
• LogD (pH = 7.4): 1.9068557
• Log P: 1.9068557
• Molar Refractivity: 97.2166 cm^3
• Polarizability: 37.16318 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.27
• LOG S: -3.76
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4