N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 400161
• Molecular Formular: C18H23N5O4
• Molecular Mass: 373.40632
• Monoisotopic Mass: 373.17500424
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2[nH]ccc2)C1)C(=O)c1nocc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1ccon1)NC(=O)c1[nH]ccc1)CC
• InChI: InChI=1S/C18H23N5O4/c1-3-22(4-2)18(26)15-10-12(20-16(24)13-6-5-8-19-13)11-23(15)17(25)14-7-9-27-21-14/h5-9,12,15,19H,3-4,10-11H2,1-2H3,(H,20,24)/t12-,15+/m1/s1
• InChIKey: LNOZJZQONVLUSO-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.79141
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.110276766
• LogD (pH = 7.4): -0.11027685
• Log P: -0.11027668
• Molar Refractivity: 98.2095 cm^3
• Polarizability: 36.473267 Å^3
• Polar Surface Area: 111.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.56
• LOG S: -1.9
• Polar Surface Area: 111.54 Å^2
• Rotatable Bonds: 6