6-(1,3-benzothiazol-2-ylmethyl)-N-[3-(1H-imidazol-1-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 573892
• Molecular Formular: C22H27N5OS
• Molecular Mass: 409.54768
• Monoisotopic Mass: 409.19363151
• SMILES: C12(C(C1)C(=O)NCCCn1cncc1)CCN(Cc1nc3c(s1)cccc3)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1nc2c(s1)cccc2)NCCCn1cncc1
• InChI: InChI=1S/C22H27N5OS/c28-21(24-8-3-10-27-13-9-23-16-27)17-14-22(17)6-11-26(12-7-22)15-20-25-18-4-1-2-5-19(18)29-20/h1-2,4-5,9,13,16-17H,3,6-8,10-12,14-15H2,(H,24,28)
• InChIKey: AIICOOONYDWFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1,3-benzothiazol-2-ylmethyl)-N-[3-(1H-imidazol-1-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(1,3-benzothiazol-2-ylmethyl)-N-[3-(imidazol-1-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(1,3-benzothiazol-2-ylmethyl)-N-[3-(1H-imidazol-1-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.463577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9815857
• LogD (pH = 7.4): 1.1804588
• Log P: 1.708106
• Molar Refractivity: 114.1266 cm^3
• Polarizability: 45.40666 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.41
• LOG S: -3.95
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7