N-[(3R,4S)-4-cyclopropyl-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase ID: 784155
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C1CC1)Cc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)C1CCOCC1
• InChI: InChI=1S/C19H29N3O3/c1-2-15-9-16(25-21-15)10-22-11-17(13-3-4-13)18(12-22)20-19(23)14-5-7-24-8-6-14/h9,13-14,17-18H,2-8,10-12H2,1H3,(H,20,23)/t17-,18+/m1/s1
• InChIKey: GRFIHNIMJCICAE-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]oxane-4-carboxamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[(3-ethyl-5-isoxazolyl)methyl]-3-pyrrolidinyl}tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.160901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0711675
• LogD (pH = 7.4): 0.6506047
• Log P: 1.169351
• Molar Refractivity: 95.6133 cm^3
• Polarizability: 36.955887 Å^3
• Polar Surface Area: 67.6 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: 0.51
• LOG S: -2.17
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6