(2S,4S)-4-amino-1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 662600
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)C(=O)CCc1nc2c([nH]1)cccc2
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1C(=O)CCc1nc2c([nH]1)cccc2)N)C
• InChI: InChI=1S/C18H25N5O2/c1-11(2)20-18(25)15-9-12(19)10-23(15)17(24)8-7-16-21-13-5-3-4-6-14(13)22-16/h3-6,11-12,15H,7-10,19H2,1-2H3,(H,20,25)(H,21,22)/t12-,15-/m0/s1
• InChIKey: UTGOIFKNPFDVTR-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.825039
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.294292
• LogD (pH = 7.4): -1.8628092
• Log P: -0.12088492
• Molar Refractivity: 94.1507 cm^3
• Polarizability: 38.11307 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.38
• LOG S: -2.03
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5