(2S,4R)-4-amino-N-ethyl-1-[3-(furan-2-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 548929
• Molecular Formular: C14H21N3O3
• Molecular Mass: 279.33484
• Monoisotopic Mass: 279.15829155
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)C(=O)CCc1occc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CCc1ccco1)N
• InChI: InChI=1S/C14H21N3O3/c1-2-16-14(19)12-8-10(15)9-17(12)13(18)6-5-11-4-3-7-20-11/h3-4,7,10,12H,2,5-6,8-9,15H2,1H3,(H,16,19)/t10-,12+/m1/s1
• InChIKey: JZYLABGECVXXLF-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-[3-(furan-2-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-[3-(furan-2-yl)propanoyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-ethyl-1-[3-(2-furyl)propanoyl]-L-prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.4
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: -0.17

JChem

• Molar Refractivity: 73.9409 cm^3
• Polarizability: 28.858122 Å^3
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.054774
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.724702
• LogD (pH = 7.4): -2.5229123
• Log P: -0.7849895