(2S,4R)-4-amino-1-(1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 429366
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: c1(C(=O)N2[C@H](C(=O)NC)C[C@H](C2)N)nnn(c1C)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1nnn(c1C)Cc1ccccc1)N
• InChI: InChI=1S/C17H22N6O2/c1-11-15(20-21-23(11)9-12-6-4-3-5-7-12)17(25)22-10-13(18)8-14(22)16(24)19-2/h3-7,13-14H,8-10,18H2,1-2H3,(H,19,24)/t13-,14+/m1/s1
• InChIKey: XNKDXULSHLEILP-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(1-benzyl-5-methyl-1,2,3-triazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)carbonyl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.986015
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0536373
• LogD (pH = 7.4): -1.8515527
• Log P: -0.11400167
• Molar Refractivity: 104.6457 cm^3
• Polarizability: 35.31042 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.11
• LOG S: -1.21
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 4