2-methoxy-4-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile

• ChemBase ID: 518424
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(c(N2CCC3(CN(C(=O)CC3)CCCOC)CC2)ccnc1OC)C#N
• Canonical SMILES: COCCCN1CC2(CCC1=O)CCN(CC2)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C20H28N4O3/c1-26-13-3-10-24-15-20(6-4-18(24)25)7-11-23(12-8-20)17-5-9-22-19(27-2)16(17)14-21/h5,9H,3-4,6-8,10-13,15H2,1-2H3
• InChIKey: NAQAYGXNCMNXAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-methoxy-4-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile
• Synonyms: 2-methoxy-4-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0519606
• LogD (pH = 7.4): 1.0540012
• Log P: 1.0540273
• Molar Refractivity: 103.899 cm^3
• Polarizability: 39.33016 Å^3
• Polar Surface Area: 78.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.15
• LOG S: -4.02
• Polar Surface Area: 78.69 Å^2
• Rotatable Bonds: 6