(2S,4R)-4-amino-1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 734549
• Molecular Formular: C14H18N6O2
• Molecular Mass: 302.33172
• Monoisotopic Mass: 302.14912385
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)Cn1nc2c(n1)cccc2)N
• InChI: InChI=1S/C14H18N6O2/c1-16-14(22)12-6-9(15)7-19(12)13(21)8-20-17-10-4-2-3-5-11(10)18-20/h2-5,9,12H,6-8,15H2,1H3,(H,16,22)/t9-,12+/m1/s1
• InChIKey: UNMFDPPPCXYJMW-SKDRFNHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[2-(1,2,3-benzotriazol-2-yl)acetyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-(2H-1,2,3-benzotriazol-2-ylacetyl)-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.246728
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.0768394
• LogD (pH = 7.4): -2.8750265
• Log P: -1.1371329
• Molar Refractivity: 90.3616 cm^3
• Polarizability: 31.72466 Å^3
• Polar Surface Area: 106.14 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: -0.12
• LOG S: -2.61
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 3