(3aR,7aS)-2-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 637337
• Molecular Formular: C18H27N3
• Molecular Mass: 285.42708
• Monoisotopic Mass: 285.22049788
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: C1CCC(C1)Cc1[nH]cc(n1)CN1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C18H27N3/c1-2-6-14(5-1)9-18-19-10-17(20-18)13-21-11-15-7-3-4-8-16(15)12-21/h3-4,10,14-16H,1-2,5-9,11-13H2,(H,19,20)/t15-,16+
• InChIKey: BSZNJFMVLTUQCS-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.259278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0056570093
• LogD (pH = 7.4): 1.6115843
• Log P: 3.057477
• Molar Refractivity: 87.6509 cm^3
• Polarizability: 33.801033 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.9
• LOG S: -2.75
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4