3-(7-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2,7-diazaspiro[4.5]decane-2-carbonyl)benzonitrile

• ChemBase ID: 517824
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: N1(C(=O)c2cc(C#N)ccc2)CC2(CN(Cc3cn(nc3)CC=C)CCC2)CC1
• Canonical SMILES: C=CCn1ncc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C23H27N5O/c1-2-9-28-16-20(14-25-28)15-26-10-4-7-23(17-26)8-11-27(18-23)22(29)21-6-3-5-19(12-21)13-24/h2-3,5-6,12,14,16H,1,4,7-11,15,17-18H2
• InChIKey: AUPNDUGLSPAWJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2,7-diazaspiro[4.5]decane-2-carbonyl)benzonitrile
• IUPAC Traditional name: 3-(7-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-2,7-diazaspiro[4.5]decane-2-carbonyl)benzonitrile
• Synonyms: 3-({7-[(1-allyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]dec-2-yl}carbonyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.0037506525
• LogD (pH = 7.4): 1.7754933
• Log P: 2.5586998
• Molar Refractivity: 126.1117 cm^3
• Polarizability: 43.314198 Å^3
• Polar Surface Area: 65.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.01
• LOG S: -3.17
• Polar Surface Area: 65.16 Å^2
• Rotatable Bonds: 5