(1R,4S)-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

• ChemBase ID: 725722
• Molecular Formular: C21H27NO4
• Molecular Mass: 357.44338
• Monoisotopic Mass: 357.19400835
• SMILES: [C@@]12(C(=O)N(Cc3c(OC)cccc3)C3CC3)C(=O)O[C@@](C1(C)C)(CC2)C
• Canonical SMILES: COc1ccccc1CN(C(=O)[C@@]12CC[C@](C2(C)C)(OC1=O)C)C1CC1
• InChI: InChI=1S/C21H27NO4/c1-19(2)20(3)11-12-21(19,18(24)26-20)17(23)22(15-9-10-15)13-14-7-5-6-8-16(14)25-4/h5-8,15H,9-13H2,1-4H3/t20-,21+/m1/s1
• InChIKey: DFCWWODMEHAPOA-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S)-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• IUPAC Traditional name: (1R,4S)-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• Synonyms: (1R,4S)-N-cyclopropyl-N-(2-methoxybenzyl)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1673737
• LogD (pH = 7.4): 3.1673737
• Log P: 3.1673737
• Molar Refractivity: 97.0509 cm^3
• Polarizability: 38.420593 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.71
• LOG S: -4.12
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5