1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase ID: 480767
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: C(=O)(N1[C@H](COC)CCC1)C(n1c(ncc1)C)C
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)C(n1ccnc1C)C
• InChI: InChI=1S/C13H21N3O2/c1-10(15-8-6-14-11(15)2)13(17)16-7-4-5-12(16)9-18-3/h6,8,10,12H,4-5,7,9H2,1-3H3/t10?,12-/m0/s1
• InChIKey: DBEJQBOTVUPQLS-KFJBMODSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)propan-1-one
• Synonyms: 1-{2-[(2S)-2-(methoxymethyl)-1-pyrrolidinyl]-1-methyl-2-oxoethyl}-2-methyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6922547
• LogD (pH = 7.4): 0.09807745
• Log P: 0.3072627
• Molar Refractivity: 68.799 cm^3
• Polarizability: 26.667881 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.62
• LOG S: -1.46
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3