(2S,4S)-4-amino-N-ethyl-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 720577
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)C1CCN(CC1)Cc1ccco1)N
• InChI: InChI=1S/C18H28N4O3/c1-2-20-17(23)16-10-14(19)11-22(16)18(24)13-5-7-21(8-6-13)12-15-4-3-9-25-15/h3-4,9,13-14,16H,2,5-8,10-12,19H2,1H3,(H,20,23)/t14-,16-/m0/s1
• InChIKey: HOSRNKWYBJSAJJ-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-ethyl-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-ethyl-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-ethyl-1-{[1-(2-furylmethyl)piperidin-4-yl]carbonyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.497393
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.3057923
• LogD (pH = 7.4): -3.3302233
• Log P: -0.69689155
• Molar Refractivity: 94.8029 cm^3
• Polarizability: 37.00584 Å^3
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.37
• LOG S: -2.73
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 5