N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 431848
• Molecular Formular: C19H31N5O3
• Molecular Mass: 377.48114
• Monoisotopic Mass: 377.24268988
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2nocc2)C1)C1CCN(CC1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)C)NC(=O)c1nocc1)CC
• InChI: InChI=1S/C19H31N5O3/c1-4-23(5-2)19(26)17-12-14(20-18(25)16-8-11-27-21-16)13-24(17)15-6-9-22(3)10-7-15/h8,11,14-15,17H,4-7,9-10,12-13H2,1-3H3,(H,20,25)/t14-,17+/m1/s1
• InChIKey: GZWLANWIIHCEIG-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• Synonyms: (4R)-N,N-diethyl-4-[(isoxazol-3-ylcarbonyl)amino]-1-(1-methylpiperidin-4-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.422091
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8917603
• LogD (pH = 7.4): -1.8090236
• Log P: -0.16442455
• Molar Refractivity: 104.0826 cm^3
• Polarizability: 39.619686 Å^3
• Polar Surface Area: 81.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.75
• LOG S: -2.62
• Polar Surface Area: 81.92 Å^2
• Rotatable Bonds: 6