(1R,7S)-N-methyl-4-oxo-3-[4-(propan-2-yl)phenyl]-N-[2-(1H-pyrazol-4-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 605371
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(CCc1c[nH]nc1)C)C=C3)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)c1ccc(cc1)C(C)C)O2)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C24H28N4O3/c1-15(2)17-4-6-18(7-5-17)28-14-24-10-8-19(31-24)20(21(24)23(28)30)22(29)27(3)11-9-16-12-25-26-13-16/h4-8,10,12-13,15,19-21H,9,11,14H2,1-3H3,(H,25,26)/t19-,20?,21?,24-/m0/s1
• InChIKey: DBLGVWNIKQHXIJ-YOTFRABOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-N-methyl-4-oxo-3-[4-(propan-2-yl)phenyl]-N-[2-(1H-pyrazol-4-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: (1R,7S)-3-(4-isopropylphenyl)-N-methyl-4-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• Synonyms: (3aR*,6S*)-2-(4-isopropylphenyl)-N-methyl-1-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.081032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0160835
• LogD (pH = 7.4): 2.0162218
• Log P: 2.0162244
• Molar Refractivity: 118.5905 cm^3
• Polarizability: 44.95214 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -3.09
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6