(2S,4R)-N-ethyl-1-(furan-3-ylmethyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase ID: 316616
• Molecular Formular: C18H26N6O3
• Molecular Mass: 374.43744
• Monoisotopic Mass: 374.20663872
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CCc1nc([nH]n1)C)Cc1cocc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cocc1)NC(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H26N6O3/c1-3-19-18(26)15-8-14(10-24(15)9-13-6-7-27-11-13)21-17(25)5-4-16-20-12(2)22-23-16/h6-7,11,14-15H,3-5,8-10H2,1-2H3,(H,19,26)(H,21,25)(H,20,22,23)/t14-,15+/m1/s1
• InChIKey: VBVUMGXIARPHHA-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-ethyl-1-(furan-3-ylmethyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-ethyl-1-(furan-3-ylmethyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamido]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-ethyl-1-(3-furylmethyl)-4-{[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.13192
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.92254317
• LogD (pH = 7.4): -0.08643877
• Log P: -0.04425066
• Molar Refractivity: 100.6059 cm^3
• Polarizability: 38.011562 Å^3
• Polar Surface Area: 116.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.36
• LOG S: -2.08
• Polar Surface Area: 116.15 Å^2
• Rotatable Bonds: 8