N-[2-({3-azaspiro[5.5]undecan-9-yl}amino)ethyl]-4-fluorobenzamide

• ChemBase ID: 448004
• Molecular Formular: C19H28FN3O
• Molecular Mass: 333.4435232
• Monoisotopic Mass: 333.22164075
• SMILES: C(=O)(c1ccc(cc1)F)NCCNC1CCC2(CC1)CCNCC2
• Canonical SMILES: O=C(c1ccc(cc1)F)NCCNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H28FN3O/c20-16-3-1-15(2-4-16)18(24)23-14-13-22-17-5-7-19(8-6-17)9-11-21-12-10-19/h1-4,17,21-22H,5-14H2,(H,23,24)
• InChIKey: DNYHWTOFEICTOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({3-azaspiro[5.5]undecan-9-yl}amino)ethyl]-4-fluorobenzamide
• IUPAC Traditional name: N-(2-{3-azaspiro[5.5]undecan-9-ylamino}ethyl)-4-fluorobenzamide
• Synonyms: N-[2-(3-azaspiro[5.5]undec-9-ylamino)ethyl]-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.749846
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.3753533
• LogD (pH = 7.4): -3.1668816
• Log P: 2.0722532
• Molar Refractivity: 94.242 cm^3
• Polarizability: 36.50529 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.93
• LOG S: -4.13
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 5