4-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 679380
• Molecular Formular: C17H23ClFN3O
• Molecular Mass: 339.8354232
• Monoisotopic Mass: 339.15136827
• SMILES: C12(N(CCN(Cc3c(ccc(c3)F)Cl)C1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1cc(F)ccc1Cl
• InChI: InChI=1S/C17H23ClFN3O/c1-21-8-9-22(11-13-10-14(19)2-3-15(13)18)12-17(21)5-4-16(23)20-7-6-17/h2-3,10H,4-9,11-12H2,1H3,(H,20,23)
• InChIKey: AIDHWOOMUGTIRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-(2-chloro-5-fluorobenzyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.248489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3439
• LogD (pH = 7.4): 0.29567656
• Log P: 1.8008701
• Molar Refractivity: 90.3861 cm^3
• Polarizability: 34.93279 Å^3
• Polar Surface Area: 35.58 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: 0.82
• LOG S: -2.38
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2