(2S,4S)-4-amino-N-methyl-1-{2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}pyrrolidine-2-carboxamide

• ChemBase ID: 531802
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)C(=O)COCc1nc2c([nH]1)cccc2C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)COCc1nc2c([nH]1)cccc2C)N
• InChI: InChI=1S/C17H23N5O3/c1-10-4-3-5-12-16(10)21-14(20-12)8-25-9-15(23)22-7-11(18)6-13(22)17(24)19-2/h3-5,11,13H,6-9,18H2,1-2H3,(H,19,24)(H,20,21)/t11-,13-/m0/s1
• InChIKey: VYGCRLCXZREVRO-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-methyl-1-{2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-methyl-1-{2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-methyl-1-{[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.70298
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.9810808
• LogD (pH = 7.4): -2.6418445
• Log P: -0.9018475
• Molar Refractivity: 91.6692 cm^3
• Polarizability: 36.893013 Å^3
• Polar Surface Area: 113.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.25
• LOG S: -3.24
• Polar Surface Area: 113.34 Å^2
• Rotatable Bonds: 5