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

• ChemBase ID: 396198
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3CC3)CC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C19H25N3O3/c23-16-4-3-15(11-20-16)18(25)21-9-7-19(8-10-21)6-5-17(24)22(13-19)12-14-1-2-14/h3-4,11,14H,1-2,5-10,12-13H2,(H,20,23)
• InChIKey: HCHZGRUQQZKPGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24255876
• LogD (pH = 7.4): -0.24280408
• Log P: -0.2425541
• Molar Refractivity: 94.7642 cm^3
• Polarizability: 35.978806 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.38
• LOG S: -2.69
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 3