(2S,4S)-4-amino-N-ethyl-1-(3-methylfuran-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 820786
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: N1(C(=O)c2c(cco2)C)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1occc1C)N
• InChI: InChI=1S/C13H19N3O3/c1-3-15-12(17)10-6-9(14)7-16(10)13(18)11-8(2)4-5-19-11/h4-5,9-10H,3,6-7,14H2,1-2H3,(H,15,17)/t9-,10-/m0/s1
• InChIKey: VKFXKPOIZZISMA-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-ethyl-1-(3-methylfuran-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-ethyl-1-(3-methylfuran-2-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-ethyl-1-(3-methyl-2-furoyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.873567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4800282
• LogD (pH = 7.4): -2.2779374
• Log P: -0.54039466
• Molar Refractivity: 70.1757 cm^3
• Polarizability: 26.750786 Å^3
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.78
• LOG S: -1.78
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 3