1-methyl-9-(prop-2-en-1-yl)-4-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 363820
• Molecular Formular: C20H31N5O
• Molecular Mass: 357.49304
• Monoisotopic Mass: 357.25286064
• SMILES: c1(cn(nc1)CC=C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCn1ncc(c1)CN1CCN(C2(C1)CCN(C(=O)CC2)CC=C)C
• InChI: InChI=1S/C20H31N5O/c1-4-9-24-11-8-20(7-6-19(24)26)17-23(13-12-22(20)3)15-18-14-21-25(16-18)10-5-2/h4-5,14,16H,1-2,6-13,15,17H2,3H3
• InChIKey: IXMAOEYWCOAKLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-9-(prop-2-en-1-yl)-4-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-9-(prop-2-en-1-yl)-4-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-allyl-4-[(1-allyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8910354
• LogD (pH = 7.4): -0.19958232
• Log P: 1.1681592
• Molar Refractivity: 117.4904 cm^3
• Polarizability: 40.76214 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.88
• LOG S: -2.56
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6