2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 641764
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC2(CN(Cc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C23H30N4O2/c1-29-18-6-2-5-17(13-18)14-26-11-4-9-23(15-26)10-12-27(16-23)22(28)21-19-7-3-8-20(19)24-25-21/h2,5-6,13H,3-4,7-12,14-16H2,1H3,(H,24,25)
• InChIKey: DPBYMTNSAYHONY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(3-methoxybenzyl)-2-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.945372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.006741382
• LogD (pH = 7.4): 1.7486311
• Log P: 2.847636
• Molar Refractivity: 115.0153 cm^3
• Polarizability: 43.370037 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -4.79
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3