6-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 360084
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)CC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C18H22N4O3/c1-25-8-2-5-21-6-3-13(11-21)12-22-7-4-16-15(18(22)24)9-14(10-19)17(23)20-16/h4,7,9,13H,2-3,5-6,8,11-12H2,1H3,(H,20,23)
• InChIKey: LTDMOOZGPBDIGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.758486
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.247893
• LogD (pH = 7.4): -2.9216208
• Log P: -1.7656238
• Molar Refractivity: 96.1415 cm^3
• Polarizability: 35.480263 Å^3
• Polar Surface Area: 85.67 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: -0.99
• LOG S: -2.43
• Polar Surface Area: 91.12 Å^2
• Rotatable Bonds: 6