(1R,2S,3S,4R,5S)-N-[3-(2-methoxybenzamido)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide

• ChemBase ID: 503846
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: [C@H]1([C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)C(=O)Nc1cc(NC(=O)c2c(OC)cccc2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)NC(=O)[C@@H]1[C@@H]2[C@H]1[C@@H]1C[C@H]2CC1
• InChI: InChI=1S/C23H24N2O3/c1-28-18-8-3-2-7-17(18)22(26)24-15-5-4-6-16(12-15)25-23(27)21-19-13-9-10-14(11-13)20(19)21/h2-8,12-14,19-21H,9-11H2,1H3,(H,24,26)(H,25,27)/t13-,14+,19+,20-,21-
• InChIKey: LOOLJAUHJCPMTQ-SHLXMHSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3S,4R,5S)-N-[3-(2-methoxybenzamido)phenyl]tricyclo[3.2.1.0^2,^4]octane-3-carboxamide
• IUPAC Traditional name: (1R,2S,3S,4R,5S)-N-[3-(2-methoxybenzamido)phenyl]tricyclo[3.2.1.0^2,^4]octane-3-carboxamide
• Synonyms: (1R*,2S*,4R*,5S*)-N-{3-[(2-methoxybenzoyl)amino]phenyl}tricyclo[3.2.1.0~2,4~]octane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.017244
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5901592
• LogD (pH = 7.4): 3.5901582
• Log P: 3.5901592
• Molar Refractivity: 109.5079 cm^3
• Polarizability: 41.038525 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.34
• LOG S: -4.8
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5