1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pent-4-en-1-one

• ChemBase ID: 688099
• Molecular Formular: C20H26F2N2O
• Molecular Mass: 348.4300464
• Monoisotopic Mass: 348.2013199
• SMILES: N1(C(=O)CCC=C)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: C=CCCC(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H26F2N2O/c1-2-3-8-18(25)24-12-10-20(15-24)9-5-11-23(14-20)13-16-6-4-7-17(21)19(16)22/h2,4,6-7H,1,3,5,8-15H2
• InChIKey: NAPAPUHAFVBXTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pent-4-en-1-one
• IUPAC Traditional name: 1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pent-4-en-1-one
• Synonyms: 7-(2,3-difluorobenzyl)-2-(4-pentenoyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3581653
• LogD (pH = 7.4): 2.9555802
• Log P: 3.2604084
• Molar Refractivity: 95.9593 cm^3
• Polarizability: 36.46369 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.1
• LOG S: -3.23
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5