6-(1H-indole-2-carbonyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 554843
• Molecular Formular: C25H28N4O2
• Molecular Mass: 416.51542
• Monoisotopic Mass: 416.22122616
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)c1[nH]c3c(c1)cccc3)CC2
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCC2(CC1)CC2C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C25H28N4O2/c30-23(27-11-3-4-18-7-12-26-13-8-18)20-17-25(20)9-14-29(15-10-25)24(31)22-16-19-5-1-2-6-21(19)28-22/h1-2,5-8,12-13,16,20,28H,3-4,9-11,14-15,17H2,(H,27,30)
• InChIKey: OJBVBQTVXWACLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-indole-2-carbonyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(1H-indole-2-carbonyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(1H-indol-2-ylcarbonyl)-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.329863
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0265155
• LogD (pH = 7.4): 2.1414685
• Log P: 2.1432164
• Molar Refractivity: 120.0278 cm^3
• Polarizability: 47.078552 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.09
• LOG S: -5.88
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6