3-[2-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-1,3-diazinane-2,4-dione

• ChemBase ID: 530546
• Molecular Formular: C16H18FN3O3
• Molecular Mass: 319.3308232
• Monoisotopic Mass: 319.13321967
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)C(C)N(CC2)C(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C16H18FN3O3/c1-10-13-8-12(17)3-2-11(13)5-7-19(10)15(22)9-20-14(21)4-6-18-16(20)23/h2-3,8,10H,4-7,9H2,1H3,(H,18,23)
• InChIKey: JNLIVHKKTSJAQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 3-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazinane-2,4-dione
• Synonyms: 3-[2-(7-fluoro-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]dihydropyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.766378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45249972
• LogD (pH = 7.4): 0.4524979
• Log P: 0.45249975
• Molar Refractivity: 80.8998 cm^3
• Polarizability: 30.678381 Å^3
• Polar Surface Area: 69.72 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: 0.05
• LOG S: -2.88
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2