(1R,7S)-3-[(2,5-dimethylphenyl)methyl]-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: 496005
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: C12C(C(=O)N(Cc3n[nH]cc3)C)[C@H]3O[C@]1(CN(C2=O)Cc1c(ccc(c1)C)C)C=C3
• Canonical SMILES: Cc1ccc(c(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1cc[nH]n1)C)C
• InChI: InChI=1S/C23H26N4O3/c1-14-4-5-15(2)16(10-14)11-27-13-23-8-6-18(30-23)19(20(23)22(27)29)21(28)26(3)12-17-7-9-24-25-17/h4-10,18-20H,11-13H2,1-3H3,(H,24,25)/t18-,19?,20?,23-/m0/s1
• InChIKey: QCOALOYPLVCLQH-VKDVSPNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-3-[(2,5-dimethylphenyl)methyl]-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-[(2,5-dimethylphenyl)methyl]-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-(2,5-dimethylbenzyl)-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: 14.182553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.657325
• LogD (pH = 7.4): 1.6573826
• Log P: 1.6573834
• Molar Refractivity: 114.0399 cm^3
• Polarizability: 43.048447 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -2.51
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5