(1R,2S,3R,4S)-3-amino-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase ID: 464783
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: [C@@H]1(C(=O)N(CC2CCN(CC2)C)CCc2ccc(cc2)OC)[C@@H]2O[C@H]([C@@H]1N)C=C2
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]1N)O2)CC1CCN(CC1)C
• InChI: InChI=1S/C23H33N3O3/c1-25-12-9-17(10-13-25)15-26(14-11-16-3-5-18(28-2)6-4-16)23(27)21-19-7-8-20(29-19)22(21)24/h3-8,17,19-22H,9-15,24H2,1-2H3/t19-,20+,21-,22+/m1/s1
• InChIKey: ZYGOTHNOWRYYTG-MBDNFAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3R,4S)-3-amino-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC Traditional name: (1R,2S,3R,4S)-3-amino-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide
• Synonyms: (1R*,2S*,3R*,4S*)-3-amino-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.963358
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.5964932
• LogD (pH = 7.4): -1.4343042
• Log P: 1.3416252
• Molar Refractivity: 114.9099 cm^3
• Polarizability: 44.835808 Å^3
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.6
• LOG S: -3.48
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 7