2-benzyl-9-(3-hydroxypyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 661480
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: C(=O)(c1ncccc1O)N1CCC2(CN(C(=O)CC2)Cc2ccccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccc1)CCN(CC2)C(=O)c1ncccc1O
• InChI: InChI=1S/C22H25N3O3/c26-18-7-4-12-23-20(18)21(28)24-13-10-22(11-14-24)9-8-19(27)25(16-22)15-17-5-2-1-3-6-17/h1-7,12,26H,8-11,13-16H2
• InChIKey: CWSQYUKIXABMLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-9-(3-hydroxypyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-benzyl-9-(3-hydroxypyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-benzyl-9-[(3-hydroxypyridin-2-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.523365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3908145
• LogD (pH = 7.4): 2.1583524
• Log P: 2.3948672
• Molar Refractivity: 106.1565 cm^3
• Polarizability: 40.640533 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.72
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3