(2S,4R)-4-[(1,3-benzoxazol-2-yl)amino]-N-methyl-1-(pentan-3-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 360970
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: c1(nc2c(o1)cccc2)N[C@@H]1C[C@H](N(C1)C(CC)CC)C(=O)NC
• Canonical SMILES: CCC(N1C[C@@H](C[C@H]1C(=O)NC)Nc1nc2c(o1)cccc2)CC
• InChI: InChI=1S/C18H26N4O2/c1-4-13(5-2)22-11-12(10-15(22)17(23)19-3)20-18-21-14-8-6-7-9-16(14)24-18/h6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,19,23)(H,20,21)/t12-,15+/m1/s1
• InChIKey: WADFNBHYIKXWPS-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[(1,3-benzoxazol-2-yl)amino]-N-methyl-1-(pentan-3-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(1,3-benzoxazol-2-ylamino)-N-methyl-1-(pentan-3-yl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(1,3-benzoxazol-2-ylamino)-1-(1-ethylpropyl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0489855
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22972229
• LogD (pH = 7.4): 1.5425475
• Log P: 2.3688407
• Molar Refractivity: 93.7401 cm^3
• Polarizability: 37.221714 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.57
• LOG S: -3.8
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 6