(1R,7S)-3-(3,4-dimethylphenyl)-N-methyl-4-oxo-N-(1H-pyrazol-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 521155
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1n[nH]cc1)C)C=C3)c1cc(c(cc1)C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)c1ccc(c(c1)C)C)O2)N(Cc1n[nH]cc1)C
• InChI: InChI=1S/C22H24N4O3/c1-13-4-5-16(10-14(13)2)26-12-22-8-6-17(29-22)18(19(22)21(26)28)20(27)25(3)11-15-7-9-23-24-15/h4-10,17-19H,11-12H2,1-3H3,(H,23,24)/t17-,18?,19?,22-/m0/s1
• InChIKey: ZIBPJKPXPXEBRJ-HXTDOEILSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.073301
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5908104
• LogD (pH = 7.4): 1.590867
• Log P: 1.5908687
• Molar Refractivity: 109.2049 cm^3
• Polarizability: 41.201244 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -3.46
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4