2-{7-[(2,3-dimethoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carboxamide

• ChemBase ID: 841265
• Molecular Formular: C23H28N4O4
• Molecular Mass: 424.49282
• Monoisotopic Mass: 424.2110554
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)c1ncccc1C(=O)N
• InChI: InChI=1S/C23H28N4O4/c1-30-18-8-3-6-16(19(18)31-2)14-26-12-5-9-23(22(26)29)10-13-27(15-23)21-17(20(24)28)7-4-11-25-21/h3-4,6-8,11H,5,9-10,12-15H2,1-2H3,(H2,24,28)
• InChIKey: SWBUJGBYPOWCJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7-[(2,3-dimethoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carboxamide
• IUPAC Traditional name: 2-{7-[(2,3-dimethoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carboxamide
• Synonyms: 2-[7-(2,3-dimethoxybenzyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.746152
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5228895
• LogD (pH = 7.4): 1.667531
• Log P: 1.6697547
• Molar Refractivity: 117.8735 cm^3
• Polarizability: 44.385612 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -3.33
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 6