N-(3-{3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-3-oxopropyl)-4-fluorobenzamide

• ChemBase ID: 758507
• Molecular Formular: C19H24FN3O4
• Molecular Mass: 377.4099632
• Monoisotopic Mass: 377.17508448
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCNC(=O)c1ccc(cc1)F)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O4/c1-2-22-13-19(27-18(22)26)8-11-23(12-9-19)16(24)7-10-21-17(25)14-3-5-15(20)6-4-14/h3-6H,2,7-13H2,1H3,(H,21,25)
• InChIKey: AESFRZRXVUMKMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-3-oxopropyl)-4-fluorobenzamide
• IUPAC Traditional name: N-(3-{3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-3-oxopropyl)-4-fluorobenzamide
• Synonyms: N-[3-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)-3-oxopropyl]-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.527713
• Log P: 0.527713
• Molar Refractivity: 96.6642 cm^3
• Polarizability: 36.696247 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.760625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5277127

供应商提供(Chembridge)

• Log P: 2.18
• LOG S: -3.81
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1