(2S,4S)-4-amino-N-ethyl-1-(4-methoxy-3-methylbenzenesulfonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 832015
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NCC)C[C@@H](C1)N)c1cc(c(cc1)OC)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1ccc(c(c1)C)OC)N
• InChI: InChI=1S/C15H23N3O4S/c1-4-17-15(19)13-8-11(16)9-18(13)23(20,21)12-5-6-14(22-3)10(2)7-12/h5-7,11,13H,4,8-9,16H2,1-3H3,(H,17,19)/t11-,13-/m0/s1
• InChIKey: ZXPHEJNHKUWVFW-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-ethyl-1-(4-methoxy-3-methylbenzenesulfonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-ethyl-1-(4-methoxy-3-methylbenzenesulfonyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-ethyl-1-[(4-methoxy-3-methylphenyl)sulfonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.632081
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9368951
• LogD (pH = 7.4): -1.7138766
• Log P: -0.0029220998
• Molar Refractivity: 87.3275 cm^3
• Polarizability: 34.830498 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: 1.08
• LOG S: -2.61
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 4