N-[(3-phenoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 834048
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1C(C(=O)NCc2cc(Oc3ccccc3)ccc2)CC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-21(20-14-22(16-25-20)9-11-23-12-10-22)24-15-17-5-4-8-19(13-17)27-18-6-2-1-3-7-18/h1-8,13,20,23,25H,9-12,14-16H2,(H,24,26)
• InChIKey: NBNVCHWLBXOANW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-phenoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-[(3-phenoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-(3-phenoxybenzyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.199042
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.2933655
• LogD (pH = 7.4): -3.0034811
• Log P: 2.1473818
• Molar Refractivity: 105.7365 cm^3
• Polarizability: 41.882374 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.47
• LOG S: -3.97
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5