2-(cyclopent-1-ene-1-carbonyl)-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 398016
• Molecular Formular: C21H26F2N2O
• Molecular Mass: 360.4407464
• Monoisotopic Mass: 360.2013199
• SMILES: N1(C(=O)C2=CCCC2)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F)C1=CCCC1
• InChI: InChI=1S/C21H26F2N2O/c22-18-7-6-16(12-19(18)23)13-24-10-3-8-21(14-24)9-11-25(15-21)20(26)17-4-1-2-5-17/h4,6-7,12H,1-3,5,8-11,13-15H2
• InChIKey: MQZTZGAWXQBSSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopent-1-ene-1-carbonyl)-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(cyclopent-1-ene-1-carbonyl)-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 2-(1-cyclopenten-1-ylcarbonyl)-7-(3,4-difluorobenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.16
• LOG S: -4.28
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 0
• LogD (pH = 5.5): 1.3941776
• LogD (pH = 7.4): 3.073201
• Log P: 3.4940443
• Molar Refractivity: 99.5634 cm^3
• Polarizability: 37.57937 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2