(2R,4R)-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

• ChemBase ID: 350602
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)[C@@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H18N4O2/c19-9-7-12(16-8-9)14(20)15-6-5-13-17-10-3-1-2-4-11(10)18-13/h1-4,9,12,16,19H,5-8H2,(H,15,20)(H,17,18)/t9-,12-/m1/s1
• InChIKey: SWDHOLODKGEEMO-BXKDBHETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4R)-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R,4R)-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
• Synonyms: (4R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-hydroxy-D-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.80617
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.8229184
• LogD (pH = 7.4): -2.222566
• Log P: -0.50719506
• Molar Refractivity: 73.6506 cm^3
• Polarizability: 30.156929 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -1.01
• LOG S: -1.65
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 4