8-[3-(1H-pyrazol-1-yl)propanoyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 623359
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCn1nccc1)CCC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1)CCn1cccn1
• InChI: InChI=1S/C21H27N5O2/c27-19-3-8-21(17-25(19)15-18-4-10-22-11-5-18)7-1-12-24(16-21)20(28)6-14-26-13-2-9-23-26/h2,4-5,9-11,13H,1,3,6-8,12,14-17H2
• InChIKey: CZRVCUPWPNABFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(1H-pyrazol-1-yl)propanoyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[3-(pyrazol-1-yl)propanoyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[3-(1H-pyrazol-1-yl)propanoyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.19402403
• LogD (pH = 7.4): 0.3021416
• Log P: 0.30376294
• Molar Refractivity: 116.8248 cm^3
• Polarizability: 40.739456 Å^3
• Polar Surface Area: 71.33 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: 0.47
• LOG S: -1.08
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5