9-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 646933
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: c1(n(cnc1)CCOC)CN1CCC2(CN(C(=O)CC2)CC=C)CC1
• Canonical SMILES: COCCn1cncc1CN1CCC2(CC1)CCC(=O)N(C2)CC=C
• InChI: InChI=1S/C19H30N4O2/c1-3-8-22-15-19(5-4-18(22)24)6-9-21(10-7-19)14-17-13-20-16-23(17)11-12-25-2/h3,13,16H,1,4-12,14-15H2,2H3
• InChIKey: QBQBEBMDZLGJPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-allyl-9-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8254611
• LogD (pH = 7.4): -0.20077728
• Log P: 0.5086674
• Molar Refractivity: 99.698 cm^3
• Polarizability: 38.253365 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.15
• LOG S: -3.16
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7