N-[2-(1H-indol-3-yl)ethyl]-6-[3-(1H-pyrazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 427754
• Molecular Formular: C28H29N5O2
• Molecular Mass: 467.56216
• Monoisotopic Mass: 467.23212519
• SMILES: C12(C(C1)C(=O)NCCc1c[nH]c3c1cccc3)CCN(C(=O)c1cc(n3nccc3)ccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cccc(c1)n1cccn1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H29N5O2/c34-26(29-13-9-21-19-30-25-8-2-1-7-23(21)25)24-18-28(24)10-15-32(16-11-28)27(35)20-5-3-6-22(17-20)33-14-4-12-31-33/h1-8,12,14,17,19,24,30H,9-11,13,15-16,18H2,(H,29,34)
• InChIKey: OOPOXLDGAIHLKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-6-[3-(1H-pyrazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-6-[3-(pyrazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-[2-(1H-indol-3-yl)ethyl]-6-[3-(1H-pyrazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.609565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.08208
• LogD (pH = 7.4): 3.0821366
• Log P: 3.0821376
• Molar Refractivity: 136.0679 cm^3
• Polarizability: 53.21505 Å^3
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.32
• LOG S: -7.21
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 6