2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-imidazole

• ChemBase ID: 711176
• Molecular Formular: C18H20ClN3O3
• Molecular Mass: 361.8227
• Monoisotopic Mass: 361.1193192
• SMILES: c1(n([C@@H]2[C@@H](N3CCCC3)COC2)ccn1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Clc1cc2OCOc2cc1c1nccn1[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C18H20ClN3O3/c19-13-8-17-16(24-11-25-17)7-12(13)18-20-3-6-22(18)15-10-23-9-14(15)21-4-1-2-5-21/h3,6-8,14-15H,1-2,4-5,9-11H2/t14-,15-/m0/s1
• InChIKey: WOJYJRGNSMHGCJ-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-imidazole
• IUPAC Traditional name: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]imidazole
• Synonyms: 2-(6-chloro-1,3-benzodioxol-5-yl)-1-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.70025843
• LogD (pH = 7.4): 1.2152865
• Log P: 2.6559758
• Molar Refractivity: 103.5578 cm^3
• Polarizability: 37.18814 Å^3
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.46
• LOG S: -2.93
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 3