6-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase ID: 834214
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: c1(=O)n(ccc2c1cccn2)CC1CN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(C1)Cn1ccc2c(c1=O)cccn2)C
• InChI: InChI=1S/C16H21N3O/c1-12(2)18-8-5-13(10-18)11-19-9-6-15-14(16(19)20)4-3-7-17-15/h3-4,6-7,9,12-13H,5,8,10-11H2,1-2H3
• InChIKey: CSXCNIZVHVFPHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC Traditional name: 6-[(1-isopropylpyrrolidin-3-yl)methyl]-1,6-naphthyridin-5-one
• Synonyms: 6-[(1-isopropylpyrrolidin-3-yl)methyl]-1,6-naphthyridin-5(6H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9557928
• LogD (pH = 7.4): -0.6377996
• Log P: 1.4216723
• Molar Refractivity: 80.4652 cm^3
• Polarizability: 30.581032 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.79
• LOG S: -2.71
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3