N-(2H-1,3-benzodioxol-5-yl)-6-(1H-indole-5-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 358822
• Molecular Formular: C24H23N3O4
• Molecular Mass: 417.45712
• Monoisotopic Mass: 417.16885623
• SMILES: C12(C(C1)C(=O)Nc1cc3c(OCO3)cc1)CCN(C(=O)c1cc3c([nH]cc3)cc1)CC2
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)N1CCC2(CC1)CC2C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H23N3O4/c28-22(26-17-2-4-20-21(12-17)31-14-30-20)18-13-24(18)6-9-27(10-7-24)23(29)16-1-3-19-15(11-16)5-8-25-19/h1-5,8,11-12,18,25H,6-7,9-10,13-14H2,(H,26,28)
• InChIKey: YFKUPLOVEFUZLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-6-(1H-indole-5-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-6-(1H-indole-5-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-6-(1H-indol-5-ylcarbonyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6239865
• LogD (pH = 7.4): 2.6239865
• Log P: 2.6239865
• Molar Refractivity: 115.6639 cm^3
• Polarizability: 44.891777 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.89
• LOG S: -5.54
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 3