5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 334393
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: C(=O)(N1[C@@H](COC)CCC1)c1cc2nc([nH]c2cc1)C
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C15H19N3O2/c1-10-16-13-6-5-11(8-14(13)17-10)15(19)18-7-3-4-12(18)9-20-2/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,16,17)/t12-/m1/s1
• InChIKey: OARQFJSSRFBFAP-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole
• Synonyms: 5-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-2-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.201219
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.81879103
• LogD (pH = 7.4): 1.0940379
• Log P: 1.0991502
• Molar Refractivity: 76.5357 cm^3
• Polarizability: 30.250381 Å^3
• Polar Surface Area: 58.22 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: -2.36
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3