7-[(2-fluoro-5-methoxyphenyl)methyl]-6-oxo-N-(propan-2-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase ID: 790102
• Molecular Formular: C20H28FN3O3
• Molecular Mass: 377.4530232
• Monoisotopic Mass: 377.21146999
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(C(=O)NC(C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)NC(C)C)F
• InChI: InChI=1S/C20H28FN3O3/c1-14(2)22-19(26)24-10-8-20(13-24)7-4-9-23(18(20)25)12-15-11-16(27-3)5-6-17(15)21/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H,22,26)
• InChIKey: IFOQDNIYQVLUEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-fluoro-5-methoxyphenyl)methyl]-6-oxo-N-(propan-2-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC Traditional name: 7-[(2-fluoro-5-methoxyphenyl)methyl]-N-isopropyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• Synonyms: 7-(2-fluoro-5-methoxybenzyl)-N-isopropyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.41779
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7419899
• LogD (pH = 7.4): 1.7419901
• Log P: 1.7419901
• Molar Refractivity: 100.9052 cm^3
• Polarizability: 38.587975 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -4.17
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2