(2S,4R)-4-amino-N-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 700271
• Molecular Formular: C14H18N4O3S2
• Molecular Mass: 354.44772
• Monoisotopic Mass: 354.08203246
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC)C[C@H](C1)N)c1cc2sc(nc2cc1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc2c(c1)sc(n2)C)N
• InChI: InChI=1S/C14H18N4O3S2/c1-8-17-11-4-3-10(6-13(11)22-8)23(20,21)18-7-9(15)5-12(18)14(19)16-2/h3-4,6,9,12H,5,7,15H2,1-2H3,(H,16,19)/t9-,12+/m1/s1
• InChIKey: XEZGLQDRAGBUNP-SKDRFNHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-(2-methyl-1,3-benzothiazol-6-ylsulfonyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.571508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3864706
• LogD (pH = 7.4): -2.163148
• Log P: -0.4521895
• Molar Refractivity: 86.5859 cm^3
• Polarizability: 35.76358 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.25
• LOG S: -2.88
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 2