N-(3-chloro-4-methoxyphenyl)-6-[2-(1H-indol-3-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 332402
• Molecular Formular: C25H26ClN3O3
• Molecular Mass: 451.94524
• Monoisotopic Mass: 451.16626939
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)OC)Cl)CCN(C(=O)Cc1c[nH]c3c1cccc3)CC2
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)C1CC21CCN(CC2)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H26ClN3O3/c1-32-22-7-6-17(13-20(22)26)28-24(31)19-14-25(19)8-10-29(11-9-25)23(30)12-16-15-27-21-5-3-2-4-18(16)21/h2-7,13,15,19,27H,8-12,14H2,1H3,(H,28,31)
• InChIKey: CNQYARVFYQGPCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-6-[2-(1H-indol-3-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-6-[2-(1H-indol-3-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-6-(1H-indol-3-ylacetyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2186365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4272919
• LogD (pH = 7.4): 3.4272919
• Log P: 3.4272919
• Molar Refractivity: 125.2164 cm^3
• Polarizability: 48.885468 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.64
• LOG S: -6.3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4