(2S,4R)-4-amino-1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 392725
• Molecular Formular: C13H17N5OS
• Molecular Mass: 291.37198
• Monoisotopic Mass: 291.11538119
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1cc2c(nsn2)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)nsn2)N
• InChI: InChI=1S/C13H17N5OS/c1-15-13(19)12-5-9(14)7-18(12)6-8-2-3-10-11(4-8)17-20-16-10/h2-4,9,12H,5-7,14H2,1H3,(H,15,19)/t9-,12+/m1/s1
• InChIKey: VGAKAWRJNFEWFN-SKDRFNHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.914062
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.682686
• LogD (pH = 7.4): -1.6211623
• Log P: 0.31616274
• Molar Refractivity: 78.1483 cm^3
• Polarizability: 31.212988 Å^3
• Polar Surface Area: 84.14 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: -0.52
• LOG S: -2.19
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3