(2S)-N-(2-ethyl-1H-1,3-benzodiazol-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 750627
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: C(=O)(N1[C@H](CO)CCC1)Nc1cc2[nH]c(nc2cc1)CC
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)Nc1ccc2c(c1)[nH]c(n2)CC
• InChI: InChI=1S/C15H20N4O2/c1-2-14-17-12-6-5-10(8-13(12)18-14)16-15(21)19-7-3-4-11(19)9-20/h5-6,8,11,20H,2-4,7,9H2,1H3,(H,16,21)(H,17,18)/t11-/m0/s1
• InChIKey: GPPRTEKOWPLIDD-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2-ethyl-1H-1,3-benzodiazol-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-N-(2-ethyl-3H-1,3-benzodiazol-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-N-(2-ethyl-1H-benzimidazol-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.238507
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.49054492
• LogD (pH = 7.4): 1.1832633
• Log P: 1.2100841
• Molar Refractivity: 80.8727 cm^3
• Polarizability: 31.516325 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.19
• LOG S: -2.77
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 3