(2S,4R)-4-amino-1-[2-(azocan-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 827631
• Molecular Formular: C16H30N4O2
• Molecular Mass: 310.435
• Monoisotopic Mass: 310.23687622
• SMILES: N1(C(=O)CN2CCCCCCC2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CN1CCCCCCC1)N
• InChI: InChI=1S/C16H30N4O2/c1-2-18-16(22)14-10-13(17)11-20(14)15(21)12-19-8-6-4-3-5-7-9-19/h13-14H,2-12,17H2,1H3,(H,18,22)/t13-,14+/m1/s1
• InChIKey: WQSOIVZLPPLDIJ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[2-(azocan-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[2-(azocan-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-(azocan-1-ylacetyl)-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.685957
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.7646422
• LogD (pH = 7.4): -2.7964606
• Log P: -0.33723518
• Molar Refractivity: 86.8461 cm^3
• Polarizability: 34.21652 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -2.31
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4