N-(3-chloro-4-methoxyphenyl)-6-[2-(pyridin-4-ylsulfanyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 846007
• Molecular Formular: C22H24ClN3O3S
• Molecular Mass: 445.96226
• Monoisotopic Mass: 445.12269032
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)OC)Cl)CCN(C(=O)CSc1ccncc1)CC2
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)C1CC21CCN(CC2)C(=O)CSc1ccncc1
• InChI: InChI=1S/C22H24ClN3O3S/c1-29-19-3-2-15(12-18(19)23)25-21(28)17-13-22(17)6-10-26(11-7-22)20(27)14-30-16-4-8-24-9-5-16/h2-5,8-9,12,17H,6-7,10-11,13-14H2,1H3,(H,25,28)
• InChIKey: JSCOMFZYJZXCEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-6-[2-(pyridin-4-ylsulfanyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-6-[2-(pyridin-4-ylsulfanyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-6-[(4-pyridinylthio)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1660376
• LogD (pH = 7.4): 2.266487
• Log P: 2.2679758
• Molar Refractivity: 119.6565 cm^3
• Polarizability: 45.867615 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -5.1
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5