2-(cyclopropylmethyl)-8-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 735268
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CC3CC3)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C19H25N3O3/c23-16-5-4-15(10-20-16)18(25)21-9-1-7-19(12-21)8-6-17(24)22(13-19)11-14-2-3-14/h4-5,10,14H,1-3,6-9,11-13H2,(H,20,23)
• InChIKey: LDGRWJBGGRWKLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylmethyl)-8-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(cyclopropylmethyl)-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(cyclopropylmethyl)-8-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08665222
• LogD (pH = 7.4): -0.086896636
• Log P: -0.08664663
• Molar Refractivity: 94.6102 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: -0.25
• LOG S: -2.8
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 3