3-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 521972
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: N1(C/C(=C/c2occc2)/C)CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C18H26N2O2/c1-15(13-16-3-2-12-22-16)14-20-10-7-18(8-11-20)5-4-17(21)19-9-6-18/h2-3,12-13H,4-11,14H2,1H3,(H,19,21)/b15-13+
• InChIKey: YDJRECTVELLKAN-FYWRMAATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 3-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 3-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.813523
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2695646
• LogD (pH = 7.4): 0.42608377
• Log P: 1.7776947
• Molar Refractivity: 88.6126 cm^3
• Polarizability: 34.085194 Å^3
• Polar Surface Area: 45.48 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: 2.01
• LOG S: -3.12
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 3