2-(pyridin-2-ylmethyl)-8-(1H-pyrrole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 551185
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1c[nH]cc1)CCC2)Cc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCCN(C2)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C20H24N4O2/c25-18-5-8-20(15-24(18)13-17-4-1-2-9-22-17)7-3-11-23(14-20)19(26)16-6-10-21-12-16/h1-2,4,6,9-10,12,21H,3,5,7-8,11,13-15H2
• InChIKey: JEBAYLJYZRKFRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-ylmethyl)-8-(1H-pyrrole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(pyridin-2-ylmethyl)-8-(1H-pyrrole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-pyridinylmethyl)-8-(1H-pyrrol-3-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.707187
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9621592
• LogD (pH = 7.4): 0.9796182
• Log P: 0.97984576
• Molar Refractivity: 98.6302 cm^3
• Polarizability: 37.73937 Å^3
• Polar Surface Area: 69.3 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: -0.55
• LOG S: -1.31
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3