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

• ChemBase ID: 678521
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C(=O)CCn1cnc2c1cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CCn1cnc2c1cccc2)N
• InChI: InChI=1S/C16H21N5O2/c1-18-16(23)14-8-11(17)9-21(14)15(22)6-7-20-10-19-12-4-2-3-5-13(12)20/h2-5,10-11,14H,6-9,17H2,1H3,(H,18,23)/t11-,14+/m1/s1
• InChIKey: BPXPWMFYFWQIKR-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.449146
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.147366
• LogD (pH = 7.4): -2.6477573
• Log P: -0.90352327
• Molar Refractivity: 85.33 cm^3
• Polarizability: 34.43054 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.56
• LOG S: -2.33
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4