(2S,4S)-4-amino-1-(cyclopropanesulfonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 603947
• Molecular Formular: C10H19N3O3S
• Molecular Mass: 261.34116
• Monoisotopic Mass: 261.11471248
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NCC)C[C@@H](C1)N)C1CC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)C1CC1)N
• InChI: InChI=1S/C10H19N3O3S/c1-2-12-10(14)9-5-7(11)6-13(9)17(15,16)8-3-4-8/h7-9H,2-6,11H2,1H3,(H,12,14)/t7-,9-/m0/s1
• InChIKey: NZULEIJKUUYKNA-CBAPKCEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(cyclopropanesulfonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(cyclopropanesulfonyl)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-(cyclopropylsulfonyl)-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.074559
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.6373067
• LogD (pH = 7.4): -3.4145687
• Log P: -1.7032553
• Molar Refractivity: 63.1329 cm^3
• Polarizability: 25.8224 Å^3
• Polar Surface Area: 92.5 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: -1.45
• LOG S: -1.18
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3