3-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 829063
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: C(=O)(N1CCC2(CC1)CCC(=O)NCC2)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H26N4O2/c26-19-5-6-21(7-11-22-19)8-13-24(14-9-21)20(27)18-4-1-3-17(15-18)16-25-12-2-10-23-25/h1-4,10,12,15H,5-9,11,13-14,16H2,(H,22,26)
• InChIKey: RLQIANZCTTXJDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 3-[3-(pyrazol-1-ylmethyl)benzoyl]-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 3-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.356922
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3729764
• LogD (pH = 7.4): 1.3730983
• Log P: 1.3730999
• Molar Refractivity: 115.4662 cm^3
• Polarizability: 39.49244 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.63
• LOG S: -2.64
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3