2-(3-methoxypropyl)-9-(pyridine-3-sulfonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 686414
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)CC2)CCCOC)CC1)c1cnccc1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)S(=O)(=O)c2cccnc2)CCC1=O
• InChI: InChI=1S/C18H27N3O4S/c1-25-13-3-10-20-15-18(6-5-17(20)22)7-11-21(12-8-18)26(23,24)16-4-2-9-19-14-16/h2,4,9,14H,3,5-8,10-13,15H2,1H3
• InChIKey: BHCSIDFSIJUVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-9-(pyridine-3-sulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-methoxypropyl)-9-(pyridine-3-sulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methoxypropyl)-9-(pyridin-3-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.29353133
• LogD (pH = 7.4): -0.29351634
• Log P: -0.29351613
• Molar Refractivity: 98.9234 cm^3
• Polarizability: 39.141937 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.78
• LOG S: -2.65
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 5