6-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 672225
• Molecular Formular: C29H36N4O3
• Molecular Mass: 488.62114
• Monoisotopic Mass: 488.27874103
• SMILES: C12(C(C1)C(=O)NCCc1nc3c(n1C)cccc3)CCN(CC(Cc1cc3c(OCO3)cc1)C)CC2
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCC2(CC1)CC2C(=O)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C29H36N4O3/c1-20(15-21-7-8-25-26(16-21)36-19-35-25)18-33-13-10-29(11-14-33)17-22(29)28(34)30-12-9-27-31-23-5-3-4-6-24(23)32(27)2/h3-8,16,20,22H,9-15,17-19H2,1-2H3,(H,30,34)
• InChIKey: UGEMCZGDBJGXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921686
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.22842804
• LogD (pH = 7.4): 1.670168
• Log P: 3.7938497
• Molar Refractivity: 138.9637 cm^3
• Polarizability: 55.45038 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.06
• LOG S: -5.01
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8