N-[(2S,4R,6S)-2-benzyl-6-[2-(methylamino)pyridin-3-yl]oxan-4-yl]acetamide

• ChemBase ID: 857636
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: [C@H]1(c2c(nccc2)NC)O[C@H](C[C@H](C1)NC(=O)C)Cc1ccccc1
• Canonical SMILES: CNc1ncccc1[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)Cc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-14(24)23-16-12-17(11-15-7-4-3-5-8-15)25-19(13-16)18-9-6-10-22-20(18)21-2/h3-10,16-17,19H,11-13H2,1-2H3,(H,21,22)(H,23,24)/t16-,17+,19+/m1/s1
• InChIKey: SNDUSLBVGUQOQH-AOIWGVFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-benzyl-6-[2-(methylamino)pyridin-3-yl]oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-benzyl-6-[2-(methylamino)pyridin-3-yl]oxan-4-yl]acetamide
• Synonyms: N-{(2S*,4R*,6S*)-2-benzyl-6-[2-(methylamino)pyridin-3-yl]tetrahydro-2H-pyran-4-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.65779
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0835395
• LogD (pH = 7.4): 1.8297592
• Log P: 1.8612787
• Molar Refractivity: 99.5091 cm^3
• Polarizability: 37.82559 Å^3
• Polar Surface Area: 63.25 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: 1.17
• LOG S: -2.68
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5