3-[2-(dimethylamino)ethyl]-8-(2-fluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 333361
• Molecular Formular: C19H26FN3O3
• Molecular Mass: 363.4264432
• Monoisotopic Mass: 363.19581993
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(cc(cc1)C)F)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(cc1F)C)C
• InChI: InChI=1S/C19H26FN3O3/c1-14-4-5-15(16(20)12-14)17(24)22-8-6-19(7-9-22)13-23(18(25)26-19)11-10-21(2)3/h4-5,12H,6-11,13H2,1-3H3
• InChIKey: ZIVBKLQRQUZWED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)ethyl]-8-(2-fluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-[2-(dimethylamino)ethyl]-8-(2-fluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-[2-(dimethylamino)ethyl]-8-(2-fluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2806184
• LogD (pH = 7.4): 0.4752137
• Log P: 1.5712415
• Molar Refractivity: 97.473 cm^3
• Polarizability: 36.86888 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.92
• LOG S: -2.63
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4