3-[(2-chloro-4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 744204
• Molecular Formular: C14H16ClFN2O2
• Molecular Mass: 298.7404432
• Monoisotopic Mass: 298.08843366
• SMILES: C1(=O)N(Cc2c(cc(cc2)F)Cl)CC2(O1)CCNCC2
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C14H16ClFN2O2/c15-12-7-11(16)2-1-10(12)8-18-9-14(20-13(18)19)3-5-17-6-4-14/h1-2,7,17H,3-6,8-9H2
• InChIKey: AZLMPYTXXMGSLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chloro-4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-[(2-chloro-4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-(2-chloro-4-fluorobenzyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2935722
• LogD (pH = 7.4): -0.35598582
• Log P: 1.9035766
• Molar Refractivity: 73.5937 cm^3
• Polarizability: 28.651197 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -2.26
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2