8-[(3E)-pent-3-enoyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 408477
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)C/C=C/C)CCC2)Cc1cnccc1
• Canonical SMILES: C/C=C/CC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C20H27N3O2/c1-2-3-7-18(24)22-12-5-9-20(15-22)10-8-19(25)23(16-20)14-17-6-4-11-21-13-17/h2-4,6,11,13H,5,7-10,12,14-16H2,1H3/b3-2+
• InChIKey: HVQVOVHJGYEJCZ-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3E)-pent-3-enoyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[(3E)-pent-3-enoyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(3E)-3-pentenoyl]-2-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1197919
• LogD (pH = 7.4): 1.1910572
• Log P: 1.1920668
• Molar Refractivity: 98.6686 cm^3
• Polarizability: 37.766804 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.56
• LOG S: -1.72
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4