N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 663964
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2[nH]ccc2)C1)C1CCOCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1[nH]ccc1)CC
• InChI: InChI=1S/C19H30N4O3/c1-3-22(4-2)19(25)17-12-14(21-18(24)16-6-5-9-20-16)13-23(17)15-7-10-26-11-8-15/h5-6,9,14-15,17,20H,3-4,7-8,10-13H2,1-2H3,(H,21,24)/t14-,17-/m0/s1
• InChIKey: IVFCIZUEJAOMHS-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• Synonyms: (4S)-N,N-diethyl-4-[(1H-pyrrol-2-ylcarbonyl)amino]-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.791445
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2397714
• LogD (pH = 7.4): -0.51326793
• Log P: 0.01944492
• Molar Refractivity: 100.6733 cm^3
• Polarizability: 38.64615 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.08
• LOG S: -3.62
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 6