6-(naphthalene-1-carbonyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 483899
• Molecular Formular: C27H29N3O2
• Molecular Mass: 427.53806
• Monoisotopic Mass: 427.22597718
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)c1c3c(ccc1)cccc3)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cccc2c1cccc2)NCCCc1ccncc1
• InChI: InChI=1S/C27H29N3O2/c31-25(29-14-4-5-20-10-15-28-16-11-20)24-19-27(24)12-17-30(18-13-27)26(32)23-9-3-7-21-6-1-2-8-22(21)23/h1-3,6-11,15-16,24H,4-5,12-14,17-19H2,(H,29,31)
• InChIKey: IJLZHJRWECHSHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(naphthalene-1-carbonyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(naphthalene-1-carbonyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(1-naphthoyl)-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.481835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.997229
• LogD (pH = 7.4): 3.1121867
• Log P: 3.11393
• Molar Refractivity: 125.514 cm^3
• Polarizability: 49.392643 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -6.11
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6