3-[(2,3-difluoro-6-methoxyphenyl)methyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 492970
• Molecular Formular: C18H24F2N2O2
• Molecular Mass: 338.3921664
• Monoisotopic Mass: 338.18058446
• SMILES: c1(c(c(ccc1OC)F)F)CN1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: COc1ccc(c(c1CN1CCC2(CC1)CCNC(=O)CC2)F)F
• InChI: InChI=1S/C18H24F2N2O2/c1-24-15-3-2-14(19)17(20)13(15)12-22-10-7-18(8-11-22)5-4-16(23)21-9-6-18/h2-3H,4-12H2,1H3,(H,21,23)
• InChIKey: PZTZJQZMFGLAIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,3-difluoro-6-methoxyphenyl)methyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 3-[(2,3-difluoro-6-methoxyphenyl)methyl]-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 3-(2,3-difluoro-6-methoxybenzyl)-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.454294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.043960646
• LogD (pH = 7.4): 1.6113893
• Log P: 1.9919037
• Molar Refractivity: 88.5171 cm^3
• Polarizability: 33.75502 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.18
• LOG S: -2.67
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3