1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase ID: 853914
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)N1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C17H23N3O3/c1-12-5-6-14-15(8-12)19-16(18-14)10-23-11-17(21)20-7-3-4-13(20)9-22-2/h5-6,8,13H,3-4,7,9-11H2,1-2H3,(H,18,19)/t13-/m1/s1
• InChIKey: HDTAVGYZZVISHA-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC Traditional name: 1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]ethanone
• Synonyms: 2-({2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}methyl)-6-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.399739
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.147994
• LogD (pH = 7.4): 1.2572076
• Log P: 1.2588505
• Molar Refractivity: 86.8587 cm^3
• Polarizability: 34.839928 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -3.17
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6