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

• ChemBase ID: 818341
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: C12C(C(=O)N(Cc3cn(nc3)C)C)[C@H]3O[C@]1(CN(C2=O)CCC(C)C)C=C3
• Canonical SMILES: CC(CCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1cnn(c1)C)C)C
• InChI: InChI=1S/C20H28N4O3/c1-13(2)6-8-24-12-20-7-5-15(27-20)16(17(20)19(24)26)18(25)22(3)10-14-9-21-23(4)11-14/h5,7,9,11,13,15-17H,6,8,10,12H2,1-4H3/t15-,16?,17?,20-/m0/s1
• InChIKey: DVNXLHWNCNOLTQ-QVUWHDNHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.379778
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5591094
• LogD (pH = 7.4): 0.5591888
• Log P: 0.5591898
• Molar Refractivity: 113.5053 cm^3
• Polarizability: 39.07145 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 1.17
• LOG S: -3.26