3-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-N-(pyridin-3-yl)propanamide

• ChemBase ID: 323757
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: N1(C(=O)CCC2(C1)CCN(CCC(=O)Nc1cnccc1)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)CCC(=O)Nc2cccnc2)CCC1=O
• InChI: InChI=1S/C21H32N4O3/c1-28-15-3-11-25-17-21(7-5-20(25)27)8-13-24(14-9-21)12-6-19(26)23-18-4-2-10-22-16-18/h2,4,10,16H,3,5-9,11-15,17H2,1H3,(H,23,26)
• InChIKey: CLKSOPRWOLSHSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-N-(pyridin-3-yl)propanamide
• IUPAC Traditional name: 3-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-N-(pyridin-3-yl)propanamide
• Synonyms: 3-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]-N-pyridin-3-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.673084
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2565434
• LogD (pH = 7.4): -1.7081475
• Log P: 0.019322554
• Molar Refractivity: 109.9635 cm^3
• Polarizability: 42.07187 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.1
• LOG S: -2.97
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8