(2S,4S)-4-amino-1-(1-benzofuran-2-sulfonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 521410
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC(C)C)C[C@@H](C1)N)c1oc2c(c1)cccc2
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1cc2c(o1)cccc2)N)C
• InChI: InChI=1S/C16H21N3O4S/c1-10(2)18-16(20)13-8-12(17)9-19(13)24(21,22)15-7-11-5-3-4-6-14(11)23-15/h3-7,10,12-13H,8-9,17H2,1-2H3,(H,18,20)/t12-,13-/m0/s1
• InChIKey: IHJSJAILVXCDEZ-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(1-benzofuran-2-sulfonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(1-benzofuran-2-sulfonyl)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-(1-benzofuran-2-ylsulfonyl)-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6958065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.627648
• LogD (pH = 7.4): -1.404602
• Log P: 0.3063172
• Molar Refractivity: 88.3363 cm^3
• Polarizability: 36.749073 Å^3
• Polar Surface Area: 105.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.53
• LOG S: -2.21
• Polar Surface Area: 105.64 Å^2
• Rotatable Bonds: 3