(1R,4S)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

• ChemBase ID: 686622
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)[C@@]12CC[C@](C2(C)C)(OC1=O)C
• InChI: InChI=1S/C16H23N3O4/c1-14(2)15(3)5-6-16(14,13(21)23-15)12(20)17-8-10-7-11(9-22-4)19-18-10/h7H,5-6,8-9H2,1-4H3,(H,17,20)(H,18,19)/t15-,16+/m1/s1
• InChIKey: NSOJNXFOSJNPMR-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• IUPAC Traditional name: (1R,4S)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• Synonyms: (1R,4S)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.768548
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8171995
• LogD (pH = 7.4): 0.81721944
• Log P: 0.817238
• Molar Refractivity: 83.0896 cm^3
• Polarizability: 32.351364 Å^3
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.56
• LOG S: -2.38
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 5