N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase ID: 581510
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CCN2C(=O)CCCC2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCN1CCCCC1=O
• InChI: InChI=1S/C17H25N3O4/c1-12-8-14(24-19-12)9-13-10-23-11-15(13)18-16(21)5-7-20-6-3-2-4-17(20)22/h8,13,15H,2-7,9-11H2,1H3,(H,18,21)/t13-,15+/m1/s1
• InChIKey: ABDIHLOAEQQDIC-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC Traditional name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(2-oxopiperidin-1-yl)propanamide
• Synonyms: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-3-(2-oxopiperidin-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.983252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.56070876
• LogD (pH = 7.4): -0.56070334
• Log P: -0.5607033
• Molar Refractivity: 88.046 cm^3
• Polarizability: 33.745327 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.59
• LOG S: -2.45
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6