3-({3-azaspiro[5.5]undecan-9-yl}amino)-N-(4-fluorophenyl)propanamide

• ChemBase ID: 857908
• Molecular Formular: C19H28FN3O
• Molecular Mass: 333.4435232
• Monoisotopic Mass: 333.22164075
• SMILES: C(=O)(Nc1ccc(F)cc1)CCNC1CCC2(CC1)CCNCC2
• Canonical SMILES: O=C(Nc1ccc(cc1)F)CCNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H28FN3O/c20-15-1-3-17(4-2-15)23-18(24)7-12-22-16-5-8-19(9-6-16)10-13-21-14-11-19/h1-4,16,21-22H,5-14H2,(H,23,24)
• InChIKey: QCXGUYRXLCGXEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-azaspiro[5.5]undecan-9-yl}amino)-N-(4-fluorophenyl)propanamide
• IUPAC Traditional name: 3-{3-azaspiro[5.5]undecan-9-ylamino}-N-(4-fluorophenyl)propanamide
• Synonyms: N~3~-3-azaspiro[5.5]undec-9-yl-N~1~-(4-fluorophenyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.396284
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.1075077
• LogD (pH = 7.4): -2.9798975
• Log P: 2.3455138
• Molar Refractivity: 95.2392 cm^3
• Polarizability: 36.710716 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: 2.81
• LOG S: -4.03
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 5