2-(3-methoxypropyl)-9-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 747981
• Molecular Formular: C20H32N4O3
• Molecular Mass: 376.49308
• Monoisotopic Mass: 376.2474409
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCOC)CC2)cn(nc1)C(C)C
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)c2cnn(c2)C(C)C)CCC1=O
• InChI: InChI=1S/C20H32N4O3/c1-16(2)24-14-17(13-21-24)19(26)22-10-7-20(8-11-22)6-5-18(25)23(15-20)9-4-12-27-3/h13-14,16H,4-12,15H2,1-3H3
• InChIKey: QZAFNFPDKBAFDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-9-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(1-isopropylpyrazole-4-carbonyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.36999652
• LogD (pH = 7.4): 0.3700087
• Log P: 0.37000886
• Molar Refractivity: 116.0716 cm^3
• Polarizability: 39.834267 Å^3
• Polar Surface Area: 67.67 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: 0.11
• LOG S: -3.35
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6