(2S,4R)-1-[(2-aminopyridin-3-yl)methyl]-N-ethyl-4-(furan-3-amido)pyrrolidine-2-carboxamide

• ChemBase ID: 737013
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cocc2)C1)Cc1c(nccc1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccnc1N)NC(=O)c1cocc1
• InChI: InChI=1S/C18H23N5O3/c1-2-20-18(25)15-8-14(22-17(24)13-5-7-26-11-13)10-23(15)9-12-4-3-6-21-16(12)19/h3-7,11,14-15H,2,8-10H2,1H3,(H2,19,21)(H,20,25)(H,22,24)/t14-,15+/m1/s1
• InChIKey: QZHDIDVTFIYMJW-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(2-aminopyridin-3-yl)methyl]-N-ethyl-4-(furan-3-amido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(2-aminopyridin-3-yl)methyl]-N-ethyl-4-(furan-3-amido)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-[(2-aminopyridin-3-yl)methyl]-N-ethyl-4-(3-furoylamino)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.047429
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8576648
• LogD (pH = 7.4): -0.12843846
• Log P: -0.10953265
• Molar Refractivity: 97.8992 cm^3
• Polarizability: 36.6446 Å^3
• Polar Surface Area: 113.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.7
• LOG S: -2.52
• Polar Surface Area: 113.49 Å^2
• Rotatable Bonds: 6