(2S,4S)-4-amino-1-[2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 527260
• Molecular Formular: C17H23N7O2
• Molecular Mass: 357.41022
• Monoisotopic Mass: 357.19132301
• SMILES: N1(C(=O)Cn2nc(nn2)c2ccccc2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C17H23N7O2/c1-11(2)19-17(26)14-8-13(18)9-23(14)15(25)10-24-21-16(20-22-24)12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,18H2,1-2H3,(H,19,26)/t13-,14-/m0/s1
• InChIKey: BLVHTTIXAYRGKU-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-[2-(5-phenyl-1,2,3,4-tetrazol-2-yl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-isopropyl-1-[(5-phenyl-2H-tetrazol-2-yl)acetyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060956
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6225371
• LogD (pH = 7.4): -1.2895441
• Log P: 0.4557384
• Molar Refractivity: 118.569 cm^3
• Polarizability: 37.31358 Å^3
• Polar Surface Area: 119.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.28
• LOG S: -3.35
• Polar Surface Area: 119.03 Å^2
• Rotatable Bonds: 5