(2S,4R)-4-amino-1-(azepane-1-sulfonyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 850229
• Molecular Formular: C15H30N4O3S
• Molecular Mass: 346.4887
• Monoisotopic Mass: 346.20386184
• SMILES: S(=O)(=O)(N1[C@H](C(=O)N(CC)CC)C[C@H](C1)N)N1CCCCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1S(=O)(=O)N1CCCCCC1)N)CC
• InChI: InChI=1S/C15H30N4O3S/c1-3-17(4-2)15(20)14-11-13(16)12-19(14)23(21,22)18-9-7-5-6-8-10-18/h13-14H,3-12,16H2,1-2H3/t13-,14+/m1/s1
• InChIKey: XAAIKDNOVUWBBJ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(azepane-1-sulfonyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(azepane-1-sulfonyl)-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-(azepan-1-ylsulfonyl)-N,N-diethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.931698
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5402281
• LogD (pH = 7.4): -2.316395
• Log P: -0.6064818
• Molar Refractivity: 90.6305 cm^3
• Polarizability: 36.506 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.92
• LOG S: -2.25
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 3