2-[3-(dimethylamino)propyl]-9-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 730550
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCN(C)C)CC2)c[nH]c(=O)cc1
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)C(=O)c2ccc(=O)[nH]c2)CCC1=O)C
• InChI: InChI=1S/C20H30N4O3/c1-22(2)10-3-11-24-15-20(7-6-18(24)26)8-12-23(13-9-20)19(27)16-4-5-17(25)21-14-16/h4-5,14H,3,6-13,15H2,1-2H3,(H,21,25)
• InChIKey: NASGSHJSINEPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethylamino)propyl]-9-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[3-(dimethylamino)propyl]-9-(6-oxo-1H-pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[3-(dimethylamino)propyl]-9-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.608899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.2679157
• LogD (pH = 7.4): -2.8360758
• Log P: -1.1094185
• Molar Refractivity: 105.7067 cm^3
• Polarizability: 40.065155 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.91
• LOG S: -2.46
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5