N-[4-(pyridin-2-yl)butyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 687473
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: N1C(C(=O)NCCCCc2ncccc2)CC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCCCCc1ccccn1
• InChI: InChI=1S/C18H28N4O/c23-17(16-13-18(14-22-16)7-11-19-12-8-18)21-10-4-2-6-15-5-1-3-9-20-15/h1,3,5,9,16,19,22H,2,4,6-8,10-14H2,(H,21,23)
• InChIKey: PHALXUSZUAJGAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(pyridin-2-yl)butyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-[4-(pyridin-2-yl)butyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-[4-(2-pyridinyl)butyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.588061
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.2922616
• LogD (pH = 7.4): -4.6766934
• Log P: 0.48113668
• Molar Refractivity: 90.872 cm^3
• Polarizability: 36.098877 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.04
• LOG S: -1.48
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 6