3-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]-N-(propan-2-yl)propanamide

• ChemBase ID: 758711
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: N1(C(=O)CCC2(C1)CN(CCC(=O)NC(C)C)CCC2)Cc1ncccc1
• Canonical SMILES: CC(NC(=O)CCN1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1)C
• InChI: InChI=1S/C21H32N4O2/c1-17(2)23-19(26)8-13-24-12-5-9-21(15-24)10-7-20(27)25(16-21)14-18-6-3-4-11-22-18/h3-4,6,11,17H,5,7-10,12-16H2,1-2H3,(H,23,26)
• InChIKey: QRZYSCATWVRJKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]-N-(propan-2-yl)propanamide
• IUPAC Traditional name: N-isopropyl-3-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]propanamide
• Synonyms: N-isopropyl-3-[9-oxo-8-(2-pyridinylmethyl)-2,8-diazaspiro[5.5]undec-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.819371
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5347192
• LogD (pH = 7.4): -0.9747699
• Log P: 0.72400534
• Molar Refractivity: 105.6 cm^3
• Polarizability: 41.378094 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.73
• LOG S: -1.24
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6