(2S)-2-(methoxymethyl)-N-(1-methyl-1H-1,3-benzodiazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 484822
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1cc2ncn(c2cc1)C
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C15H20N4O2/c1-18-10-16-13-8-11(5-6-14(13)18)17-15(20)19-7-3-4-12(19)9-21-2/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,17,20)/t12-/m0/s1
• InChIKey: TUUWBRFNDHITEM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.848949
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9632373
• LogD (pH = 7.4): 1.2474244
• Log P: 1.253286
• Molar Refractivity: 81.453 cm^3
• Polarizability: 31.58787 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.17
• LOG S: -2.76
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3