7-[(2,3-difluorophenyl)methyl]-2-[1-(propan-2-yl)piperidine-4-carbonyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 382855
• Molecular Formular: C24H35F2N3O
• Molecular Mass: 419.5510064
• Monoisotopic Mass: 419.2748192
• SMILES: N1(C(=O)C2CCN(CC2)C(C)C)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C24H35F2N3O/c1-18(2)28-12-7-19(8-13-28)23(30)29-14-10-24(17-29)9-4-11-27(16-24)15-20-5-3-6-21(25)22(20)26/h3,5-6,18-19H,4,7-17H2,1-2H3
• InChIKey: GEKADXBBAJOYNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-difluorophenyl)methyl]-2-[1-(propan-2-yl)piperidine-4-carbonyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(2,3-difluorophenyl)methyl]-2-(1-isopropylpiperidine-4-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2,3-difluorobenzyl)-2-[(1-isopropyl-4-piperidinyl)carbonyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 2.9
• LOG S: -2.87
• Polar Surface Area: 26.79 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.0028071
• LogD (pH = 7.4): 1.0035194
• Log P: 3.234732
• Molar Refractivity: 116.98 cm^3
• Polarizability: 44.86265 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4