6-(1H-1,3-benzodiazol-2-ylmethyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 768874
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(Cc1nc3c([nH]1)cccc3)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1nc2c([nH]1)cccc2)NCCCc1ccncc1
• InChI: InChI=1S/C24H29N5O/c30-23(26-11-3-4-18-7-12-25-13-8-18)19-16-24(19)9-14-29(15-10-24)17-22-27-20-5-1-2-6-21(20)28-22/h1-2,5-8,12-13,19H,3-4,9-11,14-17H2,(H,26,30)(H,27,28)
• InChIKey: IDAPNUSLYKWOBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-1,3-benzodiazol-2-ylmethyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(1H-1,3-benzodiazol-2-ylmethyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(1H-benzimidazol-2-ylmethyl)-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23578875
• LogD (pH = 7.4): 1.8806311
• Log P: 2.1272821
• Molar Refractivity: 116.9722 cm^3
• Polarizability: 46.735157 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.48
• LOG S: -3.96
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7