methyl (2S,4R)-4-(dimethylamino)-1-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]pyrrolidine-2-carboxylate

• ChemBase ID: 773634
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)OC)C(=O)Cc1cc2nc([nH]c2cc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)Cc1ccc2c(c1)nc([nH]2)C)N(C)C
• InChI: InChI=1S/C18H24N4O3/c1-11-19-14-6-5-12(7-15(14)20-11)8-17(23)22-10-13(21(2)3)9-16(22)18(24)25-4/h5-7,13,16H,8-10H2,1-4H3,(H,19,20)/t13-,16+/m1/s1
• InChIKey: OMSOZZRJUFSAFK-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-(dimethylamino)-1-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-(dimethylamino)-1-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-4-(dimethylamino)-1-[(2-methyl-1H-benzimidazol-5-yl)acetyl]pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.677141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8814986
• LogD (pH = 7.4): -0.3820107
• Log P: 0.46340656
• Molar Refractivity: 93.5171 cm^3
• Polarizability: 37.58837 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.2
• LOG S: -3.59
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5