2-(4,5-dimethyl-1H-imidazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 688928
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: n1(c(c(nc1)C)C)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)Cn1cnc(c1C)C
• InChI: InChI=1S/C18H30N4O2/c1-14-15(2)22(13-19-14)11-18(24)21-9-16(17(10-21)12-23)8-20-6-4-3-5-7-20/h13,16-17,23H,3-12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: YIYKYCHFNMYWHI-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dimethyl-1H-imidazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(4,5-dimethylimidazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
• Synonyms: [(3R*,4R*)-1-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.851373
• LogD (pH = 7.4): -2.6347914
• Log P: -0.5676118
• Molar Refractivity: 95.3637 cm^3
• Polarizability: 36.514553 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.58
• LOG S: -2.13
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5