(2S,4R)-4-amino-N-ethyl-1-(5-methoxy-2,4-dimethylbenzenesulfonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 488296
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NCC)C[C@H](C1)N)c1cc(c(cc1C)C)OC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(OC)c(cc1C)C)N
• InChI: InChI=1S/C16H25N3O4S/c1-5-18-16(20)13-7-12(17)9-19(13)24(21,22)15-8-14(23-4)10(2)6-11(15)3/h6,8,12-13H,5,7,9,17H2,1-4H3,(H,18,20)/t12-,13+/m1/s1
• InChIKey: XDYDYVDAYIIRDZ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-(5-methoxy-2,4-dimethylbenzenesulfonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-(5-methoxy-2,4-dimethylbenzenesulfonyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-ethyl-1-[(5-methoxy-2,4-dimethylphenyl)sulfonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.874952
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4234738
• LogD (pH = 7.4): -1.2004553
• Log P: 0.5104993
• Molar Refractivity: 92.3687 cm^3
• Polarizability: 36.590466 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.37
• LOG S: -2.96
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 4