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

• ChemBase ID: 365110
• Molecular Formular: C23H34N4O3
• Molecular Mass: 414.54106
• Monoisotopic Mass: 414.26309097
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)CCC(C)C)C=C3)C(=O)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: CC(CCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(CCCn1nc(cc1C)C)C)C
• InChI: InChI=1S/C23H34N4O3/c1-15(2)8-12-26-14-23-9-7-18(30-23)19(20(23)22(26)29)21(28)25(5)10-6-11-27-17(4)13-16(3)24-27/h7,9,13,15,18-20H,6,8,10-12,14H2,1-5H3/t18-,19?,20?,23-/m0/s1
• InChIKey: BWBOEBCZDIOUEK-VKDVSPNTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.386286
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0242692
• LogD (pH = 7.4): 1.0272901
• Log P: 1.0273288
• Molar Refractivity: 127.5883 cm^3
• Polarizability: 44.506935 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.84
• LOG S: -3.56
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 8