(2S,4S)-1-benzyl-N-ethyl-4-[3-(1H-1,2,3,4-tetrazol-1-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase ID: 519588
• Molecular Formular: C18H25N7O2
• Molecular Mass: 371.4368
• Monoisotopic Mass: 371.20697308
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCn1nnnc1)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NC(=O)CCn1cnnn1
• InChI: InChI=1S/C18H25N7O2/c1-2-19-18(27)16-10-15(12-24(16)11-14-6-4-3-5-7-14)21-17(26)8-9-25-13-20-22-23-25/h3-7,13,15-16H,2,8-12H2,1H3,(H,19,27)(H,21,26)/t15-,16-/m0/s1
• InChIKey: GYGQPXKVHIDHBL-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-benzyl-N-ethyl-4-[3-(1H-1,2,3,4-tetrazol-1-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-benzyl-N-ethyl-4-[3-(1,2,3,4-tetrazol-1-yl)propanamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-benzyl-N-ethyl-4-{[3-(1H-tetrazol-1-yl)propanoyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023364
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.838292
• LogD (pH = 7.4): -0.49709243
• Log P: -0.3607583
• Molar Refractivity: 113.5332 cm^3
• Polarizability: 38.492638 Å^3
• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.63
• LOG S: -2.68
• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 8