2-[3-oxo-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetamide

• ChemBase ID: 503689
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnccc1)CC2)CC(=O)N
• Canonical SMILES: NC(=O)CN1CC2(CCN(CC2)Cc2cccnc2)CCC1=O
• InChI: InChI=1S/C17H24N4O2/c18-15(22)12-21-13-17(4-3-16(21)23)5-8-20(9-6-17)11-14-2-1-7-19-10-14/h1-2,7,10H,3-6,8-9,11-13H2,(H2,18,22)
• InChIKey: BTEIICUPIONRSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
• IUPAC Traditional name: 2-[3-oxo-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
• Synonyms: 2-[3-oxo-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undec-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.077375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.634515
• LogD (pH = 7.4): -1.8853709
• Log P: -0.7474458
• Molar Refractivity: 87.5127 cm^3
• Polarizability: 34.01876 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.69
• LOG S: -0.93
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4