(2E)-1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(furan-2-yl)prop-2-en-1-one

• ChemBase ID: 506758
• Molecular Formular: C23H27FN2O3
• Molecular Mass: 398.4704832
• Monoisotopic Mass: 398.20057095
• SMILES: N1(C(=O)/C=C/c2occc2)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)/C=C/c1ccco1)F
• InChI: InChI=1S/C23H27FN2O3/c1-28-20-5-7-21(24)18(14-20)15-25-11-3-9-23(16-25)10-12-26(17-23)22(27)8-6-19-4-2-13-29-19/h2,4-8,13-14H,3,9-12,15-17H2,1H3/b8-6+
• InChIKey: ZKFKWELJYZCQGD-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(furan-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(furan-2-yl)prop-2-en-1-one
• Synonyms: 7-(2-fluoro-5-methoxybenzyl)-2-[(2E)-3-(2-furyl)-2-propenoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.87286574
• LogD (pH = 7.4): 2.5895088
• Log P: 3.0940285
• Molar Refractivity: 111.1402 cm^3
• Polarizability: 42.175106 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.96
• LOG S: -3.94
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 4