4-(3-fluoro-4-methoxybenzoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 516341
• Molecular Formular: C18H24FN3O3
• Molecular Mass: 349.3998632
• Monoisotopic Mass: 349.18016986
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C18H24FN3O3/c1-21-9-10-22(12-18(21)6-5-16(23)20-8-7-18)17(24)13-3-4-15(25-2)14(19)11-13/h3-4,11H,5-10,12H2,1-2H3,(H,20,23)
• InChIKey: OPJJUJBTIQGCJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluoro-4-methoxybenzoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-(3-fluoro-4-methoxybenzoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-(3-fluoro-4-methoxybenzoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.564855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8704506
• LogD (pH = 7.4): -0.14223765
• Log P: 0.39574978
• Molar Refractivity: 92.3736 cm^3
• Polarizability: 35.09465 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.38
• LOG S: -2.07
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2