N-[(3S,5S)-5-(ethylcarbamoyl)-1-[1-(propan-2-yl)piperidin-4-yl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 410482
• Molecular Formular: C19H31N5O3
• Molecular Mass: 377.48114
• Monoisotopic Mass: 377.24268988
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2nocc2)C1)C1CCN(CC1)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)C(C)C)NC(=O)c1nocc1
• InChI: InChI=1S/C19H31N5O3/c1-4-20-19(26)17-11-14(21-18(25)16-7-10-27-22-16)12-24(17)15-5-8-23(9-6-15)13(2)3/h7,10,13-15,17H,4-6,8-9,11-12H2,1-3H3,(H,20,26)(H,21,25)/t14-,17-/m0/s1
• InChIKey: AEWAPYYBNFLWCC-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[1-(propan-2-yl)piperidin-4-yl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1-isopropylpiperidin-4-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• Synonyms: (4S)-N-ethyl-1-(1-isopropylpiperidin-4-yl)-4-[(isoxazol-3-ylcarbonyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.421562
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6543956
• LogD (pH = 7.4): -2.099036
• Log P: 0.028474398
• Molar Refractivity: 103.6047 cm^3
• Polarizability: 39.619686 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.71
• LOG S: -2.66
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 6