4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-methyl-9-(morpholine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 839693
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: C(=O)(N1CCC2(N(CCN(C2)C/C=C/c2occc2)C)CC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC2(CC1)CN(C/C=C/c1ccco1)CCN2C
• InChI: InChI=1S/C21H32N4O3/c1-22-11-12-23(8-2-4-19-5-3-15-28-19)18-21(22)6-9-24(10-7-21)20(26)25-13-16-27-17-14-25/h2-5,15H,6-14,16-18H2,1H3/b4-2+
• InChIKey: YTPQHXQSYGTYDL-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-methyl-9-(morpholine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-methyl-9-(morpholine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 4-[(2E)-3-(2-furyl)prop-2-en-1-yl]-1-methyl-9-(morpholin-4-ylcarbonyl)-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4506664
• LogD (pH = 7.4): -0.7189472
• Log P: 0.5046998
• Molar Refractivity: 110.5168 cm^3
• Polarizability: 42.244946 Å^3
• Polar Surface Area: 52.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.52
• LOG S: -3.33
• Polar Surface Area: 52.4 Å^2
• Rotatable Bonds: 3