(2S,4S)-4-amino-N,N-diethyl-1-(3-methoxybenzenesulfonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 817583
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: S(=O)(=O)(N1[C@H](C(=O)N(CC)CC)C[C@@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1cccc(c1)OC)N)CC
• InChI: InChI=1S/C16H25N3O4S/c1-4-18(5-2)16(20)15-9-12(17)11-19(15)24(21,22)14-8-6-7-13(10-14)23-3/h6-8,10,12,15H,4-5,9,11,17H2,1-3H3/t12-,15-/m0/s1
• InChIKey: SZUHSUTVBCATNN-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N,N-diethyl-1-(3-methoxybenzenesulfonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N,N-diethyl-1-(3-methoxybenzenesulfonyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N,N-diethyl-1-[(3-methoxyphenyl)sulfonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.966871
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8698318
• LogD (pH = 7.4): -1.6468102
• Log P: 0.06414053
• Molar Refractivity: 91.9316 cm^3
• Polarizability: 36.737442 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.29
• LOG S: -2.89
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 5