8-(pent-4-enoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 574635
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCC=C)CCC2)Cc1ccncc1
• Canonical SMILES: C=CCCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C20H27N3O2/c1-2-3-5-18(24)22-13-4-9-20(15-22)10-6-19(25)23(16-20)14-17-7-11-21-12-8-17/h2,7-8,11-12H,1,3-6,9-10,13-16H2
• InChIKey: OVVSYMDGDKZFGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(pent-4-enoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(pent-4-enoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(4-pentenoyl)-2-(4-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1403959
• LogD (pH = 7.4): 1.2483809
• Log P: 1.2500005
• Molar Refractivity: 97.5961 cm^3
• Polarizability: 37.766544 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.49
• LOG S: -1.66
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5