6-(1H-indole-6-carbonyl)-N-[4-(1H-pyrazol-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 851721
• Molecular Formular: C26H25N5O2
• Molecular Mass: 439.509
• Monoisotopic Mass: 439.20082507
• SMILES: C12(C(C1)C(=O)Nc1ccc(n3nccc3)cc1)CCN(C(=O)c1cc3[nH]ccc3cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc2c(c1)[nH]cc2)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C26H25N5O2/c32-24(29-20-4-6-21(7-5-20)31-13-1-11-28-31)22-17-26(22)9-14-30(15-10-26)25(33)19-3-2-18-8-12-27-23(18)16-19/h1-8,11-13,16,22,27H,9-10,14-15,17H2,(H,29,32)
• InChIKey: IJHLFJLSXIQQAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-indole-6-carbonyl)-N-[4-(1H-pyrazol-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(1H-indole-6-carbonyl)-N-[4-(pyrazol-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(1H-indol-6-ylcarbonyl)-N-[4-(1H-pyrazol-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.813352
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0865142
• LogD (pH = 7.4): 3.086571
• Log P: 3.0865717
• Molar Refractivity: 128.2587 cm^3
• Polarizability: 49.517563 Å^3
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.67
• LOG S: -7.2
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 4