2-(3-methoxypropyl)-8-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 865684
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CCCOC)CC2)cn(nc1)C(C)C
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C19H30N4O3/c1-15(2)23-13-16(12-20-23)18(25)21-8-5-19(6-9-21)11-17(24)22(14-19)7-4-10-26-3/h12-13,15H,4-11,14H2,1-3H3
• InChIKey: VKTPJDQSQUVTPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-8-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(1-isopropylpyrazole-4-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.07457227
• LogD (pH = 7.4): -0.07455997
• Log P: -0.074559815
• Molar Refractivity: 111.4706 cm^3
• Polarizability: 37.999638 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: -0.12
• LOG S: -3.05
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6