7-(cyclopropylmethyl)-2-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 534440
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(C(=O)N2CC3(CN(CC4CC4)CCC3)CC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C23H30N4O2/c1-29-21-6-3-2-5-20(21)27-15-19(13-24-27)22(28)26-12-10-23(17-26)9-4-11-25(16-23)14-18-7-8-18/h2-3,5-6,13,15,18H,4,7-12,14,16-17H2,1H3
• InChIKey: MYIBHDLFWLMRCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(cyclopropylmethyl)-2-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-(cyclopropylmethyl)-2-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(cyclopropylmethyl)-2-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8609692
• LogD (pH = 7.4): 0.41302174
• Log P: 2.527745
• Molar Refractivity: 114.4783 cm^3
• Polarizability: 44.203625 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.2
• LOG S: -4.73
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4