N-(furan-2-ylmethyl)-3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 587649
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)NCc1occc1)CC2)CCc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCN(CC2)C(=O)NCc1ccco1
• InChI: InChI=1S/C22H28N4O3/c27-20-6-8-22(17-26(20)12-7-18-4-1-2-11-23-18)9-13-25(14-10-22)21(28)24-16-19-5-3-15-29-19/h1-5,11,15H,6-10,12-14,16-17H2,(H,24,28)
• InChIKey: RHCPGKDCTWKOAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: N-(2-furylmethyl)-3-oxo-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.60388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7577697
• LogD (pH = 7.4): 0.8011583
• Log P: 0.80174273
• Molar Refractivity: 108.6312 cm^3
• Polarizability: 41.939545 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -1.91
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 5