9-[(3-chloro-2,4-difluorophenyl)methyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 320674
• Molecular Formular: C19H23ClF2N2O
• Molecular Mass: 368.8485264
• Monoisotopic Mass: 368.14669749
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(c(cc1)F)Cl)F)CC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)Cc1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C19H23ClF2N2O/c20-17-15(21)4-1-13(18(17)22)11-23-9-7-19(8-10-23)6-5-16(25)24(12-19)14-2-3-14/h1,4,14H,2-3,5-12H2
• InChIKey: VQTRYXGFHHRMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(3-chloro-2,4-difluorophenyl)methyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(3-chloro-2,4-difluorophenyl)methyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(3-chloro-2,4-difluorobenzyl)-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6586138
• LogD (pH = 7.4): 3.01271
• Log P: 3.1541991
• Molar Refractivity: 94.2116 cm^3
• Polarizability: 36.13164 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.27
• LOG S: -4.68
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3