2-[(3,5-difluorophenyl)methyl]-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 499072
• Molecular Formular: C21H23F2N3O
• Molecular Mass: 371.4236264
• Monoisotopic Mass: 371.18091881
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1ccncc1)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C21H23F2N3O/c22-18-9-17(10-19(23)11-18)14-26-15-21(12-20(26)27)3-7-25(8-4-21)13-16-1-5-24-6-2-16/h1-2,5-6,9-11H,3-4,7-8,12-15H2
• InChIKey: HNSVHTKSLDRQLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-difluorophenyl)methyl]-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-[(3,5-difluorophenyl)methyl]-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(3,5-difluorobenzyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.70094997
• LogD (pH = 7.4): 1.0580724
• Log P: 2.1468217
• Molar Refractivity: 100.0503 cm^3
• Polarizability: 38.045887 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.02
• LOG S: -2.33