(2S,4S)-4-amino-N-ethyl-1-(naphthalene-2-sulfonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 738036
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NCC)C[C@@H](C1)N)c1cc2c(cc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1ccc2c(c1)cccc2)N
• InChI: InChI=1S/C17H21N3O3S/c1-2-19-17(21)16-10-14(18)11-20(16)24(22,23)15-8-7-12-5-3-4-6-13(12)9-15/h3-9,14,16H,2,10-11,18H2,1H3,(H,19,21)/t14-,16-/m0/s1
• InChIKey: UNWZBBXUFSVXNQ-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-ethyl-1-(naphthalene-2-sulfonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-ethyl-1-(naphthalene-2-sulfonyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-ethyl-1-(2-naphthylsulfonyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.004136
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3031685
• LogD (pH = 7.4): -1.0801501
• Log P: 0.63080454
• Molar Refractivity: 92.2733 cm^3
• Polarizability: 37.99877 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: 1.33
• LOG S: -2.87
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3