N-[(3S,5S)-5-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}-1-methylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 341974
• Molecular Formular: C17H24N6O3
• Molecular Mass: 360.41086
• Monoisotopic Mass: 360.19098866
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)NCCc2nc[nH]c2)c(onc1C)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCCc1nc[nH]c1)NC(=O)c1c(C)noc1C
• InChI: InChI=1S/C17H24N6O3/c1-10-15(11(2)26-22-10)17(25)21-13-6-14(23(3)8-13)16(24)19-5-4-12-7-18-9-20-12/h7,9,13-14H,4-6,8H2,1-3H3,(H,18,20)(H,19,24)(H,21,25)/t13-,14-/m0/s1
• InChIKey: COGRNMLWQUEFAC-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}-1-methylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}-1-methylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• Synonyms: N-[(3S,5S)-5-({[2-(1H-imidazol-4-yl)ethyl]amino}carbonyl)-1-methylpyrrolidin-3-yl]-3,5-dimethylisoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -2.8676047
• LogD (pH = 7.4): -1.3406179
• Log P: -1.2589538
• Molar Refractivity: 96.0954 cm^3
• Polarizability: 35.914726 Å^3
• Polar Surface Area: 116.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.931555
• H Acceptors: 5
• H Donor: 3

供应商提供(Chembridge)

• Log P: -1.78
• LOG S: -1.61
• Polar Surface Area: 116.15 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 3