9-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 702021
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cn(nc1)CC=C)CC2)Cc1ccncc1
• Canonical SMILES: C=CCn1ncc(c1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C22H29N5O/c1-2-11-27-17-20(14-24-27)15-25-12-7-22(8-13-25)6-3-21(28)26(18-22)16-19-4-9-23-10-5-19/h2,4-5,9-10,14,17H,1,3,6-8,11-13,15-16,18H2
• InChIKey: SBVPBDMTFLIVEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3946407
• LogD (pH = 7.4): 0.48272708
• Log P: 1.4650965
• Molar Refractivity: 122.2846 cm^3
• Polarizability: 42.642723 Å^3
• Polar Surface Area: 54.26 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: -1.42
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6