(1R,7S)-3-[(4-fluorophenyl)methyl]-6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase ID: 524359
• Molecular Formular: C22H21FN4O3
• Molecular Mass: 408.4255432
• Monoisotopic Mass: 408.15976877
• SMILES: C12C(C(=O)N3Cc4c(n[nH]c4)CC3)[C@H]3O[C@]1(CN(C2=O)Cc1ccc(F)cc1)C=C3
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C22H21FN4O3/c23-15-3-1-13(2-4-15)10-27-12-22-7-5-17(30-22)18(19(22)21(27)29)20(28)26-8-6-16-14(11-26)9-24-25-16/h1-5,7,9,17-19H,6,8,10-12H2,(H,24,25)/t17-,18?,19?,22-/m0/s1
• InChIKey: HXOFFQNZHKALOC-HXTDOEILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-3-[(4-fluorophenyl)methyl]-6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC Traditional name: (1R,7S)-3-[(4-fluorophenyl)methyl]-6-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• Synonyms: (3aR*,6S*)-2-(4-fluorobenzyl)-7-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.642897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.76142824
• LogD (pH = 7.4): 0.7614817
• Log P: 0.7614826
• Molar Refractivity: 107.4279 cm^3
• Polarizability: 40.353493 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -3.44
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3