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

• ChemBase ID: 621538
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(Cc3c(nccc3)N)C2)C(=O)NCC)ncoc1C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1N)NC(=O)c1ncoc1C
• InChI: InChI=1S/C18H24N6O3/c1-3-20-17(25)14-7-13(23-18(26)15-11(2)27-10-22-15)9-24(14)8-12-5-4-6-21-16(12)19/h4-6,10,13-14H,3,7-9H2,1-2H3,(H2,19,21)(H,20,25)(H,23,26)/t13-,14-/m0/s1
• InChIKey: VHQWZBQOZJNTDO-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide
• Synonyms: (4S)-1-[(2-aminopyridin-3-yl)methyl]-N-ethyl-4-{[(5-methyl-1,3-oxazol-4-yl)carbonyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.201885
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4185746
• LogD (pH = 7.4): -0.7391023
• Log P: -0.7224751
• Molar Refractivity: 100.8729 cm^3
• Polarizability: 37.557167 Å^3
• Polar Surface Area: 126.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.7
• LOG S: -1.77
• Polar Surface Area: 126.38 Å^2
• Rotatable Bonds: 6