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

• ChemBase ID: 439888
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1c[nH]cc1)CCC2)Cc1cnccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCCN(C2)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C20H24N4O2/c25-18-4-7-20(15-24(18)13-16-3-1-8-21-11-16)6-2-10-23(14-20)19(26)17-5-9-22-12-17/h1,3,5,8-9,11-12,22H,2,4,6-7,10,13-15H2
• InChIKey: UOEMYTUACHNEFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-ylmethyl)-8-(1H-pyrrole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(pyridin-3-ylmethyl)-8-(1H-pyrrole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-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): 0.8260993
• LogD (pH = 7.4): 0.8973642
• Log P: 0.89837384
• Molar Refractivity: 99.1524 cm^3
• Polarizability: 37.738525 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