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

• ChemBase ID: 859964
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: C12C(C(=O)N(Cc3ncncc3)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(c(cc1)C)C)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ccc(c(c1)C)C)O2)N(Cc1ccncn1)C
• InChI: InChI=1S/C24H26N4O3/c1-15-4-5-17(10-16(15)2)11-28-13-24-8-6-19(31-24)20(21(24)23(28)30)22(29)27(3)12-18-7-9-25-14-26-18/h4-10,14,19-21H,11-13H2,1-3H3/t19-,20?,21?,24-/m0/s1
• InChIKey: VXNMCLBLBSZRKP-YOTFRABOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.348242
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.429666
• LogD (pH = 7.4): 1.4296888
• Log P: 1.429689
• Molar Refractivity: 117.0168 cm^3
• Polarizability: 44.44754 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.34
• LOG S: -3.81
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5