(2S,4R)-4-amino-1-(1,1-dioxo-1λ6-thiane-4-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 689557
• Molecular Formular: C15H27N3O4S
• Molecular Mass: 345.45758
• Monoisotopic Mass: 345.17222736
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)C1CCS(=O)(=O)CC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)C1CCS(=O)(=O)CC1)N)CC
• InChI: InChI=1S/C15H27N3O4S/c1-3-17(4-2)15(20)13-9-12(16)10-18(13)14(19)11-5-7-23(21,22)8-6-11/h11-13H,3-10,16H2,1-2H3/t12-,13+/m1/s1
• InChIKey: NWEVTKKMQJCFPW-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(1,1-dioxo-1λ^6-thiane-4-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(1,1-dioxo-1λ^6-thiane-4-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-N,N-diethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.40677
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.916198
• LogD (pH = 7.4): -3.45028
• Log P: -2.0878901
• Molar Refractivity: 87.8236 cm^3
• Polarizability: 35.091526 Å^3
• Polar Surface Area: 100.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.86
• LOG S: -1.44
• Polar Surface Area: 100.78 Å^2
• Rotatable Bonds: 4