7a-({2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}methyl)-hexahydro-1H-pyrrolizine

• ChemBase ID: 415029
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: n1(c(ncc1)C(Cc1cc2c(OCO2)cc1)C)CC12N(CCC1)CCC2
• Canonical SMILES: CC(c1nccn1CC12CCCN2CCC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N3O2/c1-16(12-17-4-5-18-19(13-17)26-15-25-18)20-22-8-11-23(20)14-21-6-2-9-24(21)10-3-7-21/h4-5,8,11,13,16H,2-3,6-7,9-10,12,14-15H2,1H3
• InChIKey: UDMYNEVYYVETAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7a-({2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}methyl)-hexahydro-1H-pyrrolizine
• IUPAC Traditional name: 7a-({2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]imidazol-1-yl}methyl)-hexahydropyrrolizine
• Synonyms: 7a-({2-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-1H-imidazol-1-yl}methyl)hexahydro-1H-pyrrolizine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.73233914
• LogD (pH = 7.4): 0.8267732
• Log P: 3.4604201
• Molar Refractivity: 100.6754 cm^3
• Polarizability: 39.288006 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.32
• LOG S: -3.6
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5