7-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-diazepane-2,4-dione

• ChemBase ID: 367853
• Molecular Formular: C20H24FN3O3
• Molecular Mass: 373.4212632
• Monoisotopic Mass: 373.18016986
• SMILES: N1(C(=O)C2NC(=O)NC(=O)CC2)[C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C20H24FN3O3/c1-11-8-12(2-5-16(11)21)13-9-14-3-4-15(10-13)24(14)19(26)17-6-7-18(25)23-20(27)22-17/h2,5,8,13-15,17H,3-4,6-7,9-10H2,1H3,(H2,22,23,25,27)/t13-,14+,15-,17?
• InChIKey: OFQIMWNQNQQQCY-MSNLLQCJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-diazepane-2,4-dione
• IUPAC Traditional name: 7-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-diazepane-2,4-dione
• Synonyms: 7-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}-1,3-diazepane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.499162
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8584462
• LogD (pH = 7.4): 1.8584125
• Log P: 1.8584467
• Molar Refractivity: 96.8706 cm^3
• Polarizability: 37.209095 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.4
• LOG S: -3.97
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2