(2R)-2-amino-N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-methylpentanamide

• ChemBase ID: 544097
• Molecular Formular: C13H18N4OS
• Molecular Mass: 278.37322
• Monoisotopic Mass: 278.12013222
• SMILES: c12c(nsn1)ccc(c2)CNC(=O)[C@@H](CC(C)C)N
• Canonical SMILES: CC(C[C@H](C(=O)NCc1ccc2c(c1)nsn2)N)C
• InChI: InChI=1S/C13H18N4OS/c1-8(2)5-10(14)13(18)15-7-9-3-4-11-12(6-9)17-19-16-11/h3-4,6,8,10H,5,7,14H2,1-2H3,(H,15,18)/t10-/m1/s1
• InChIKey: QBEGPVUIPRXKEL-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-methylpentanamide
• IUPAC Traditional name: (2R)-2-amino-N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-methylpentanamide
• Synonyms: N~1~-(2,1,3-benzothiadiazol-5-ylmethyl)-D-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.705422
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.71890265
• LogD (pH = 7.4): 0.89390165
• Log P: 1.9602344
• Molar Refractivity: 75.9848 cm^3
• Polarizability: 30.411772 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -2.56
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5