(2S,4S)-4-amino-1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 537928
• Molecular Formular: C14H19N5O3S2
• Molecular Mass: 369.46236
• Monoisotopic Mass: 369.09293149
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC(C)C)C[C@@H](C1)N)c1c2nsnc2ccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1cccc2c1nsn2)N)C
• InChI: InChI=1S/C14H19N5O3S2/c1-8(2)16-14(20)11-6-9(15)7-19(11)24(21,22)12-5-3-4-10-13(12)18-23-17-10/h3-5,8-9,11H,6-7,15H2,1-2H3,(H,16,20)/t9-,11-/m0/s1
• InChIKey: GHFYJFLEBDQVMV-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.21
• LOG S: -3.38
• Polar Surface Area: 118.28 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 2

JChem

• Molar Refractivity: 90.7243 cm^3
• Polarizability: 36.886467 Å^3
• Polar Surface Area: 118.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.225701
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.732441
• LogD (pH = 7.4): -1.509422
• Log P: 0.20153184