methyl 3-(4-{[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl}-1H-pyrazol-1-yl)propanoate

• ChemBase ID: 865925
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cn(nc1)CCC(=O)OC)CC2)CC=C(C)C
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCC2(CC1)CC(=O)N(C2)CC=C(C)C
• InChI: InChI=1S/C21H32N4O3/c1-17(2)4-8-24-16-21(12-19(24)26)6-10-23(11-7-21)14-18-13-22-25(15-18)9-5-20(27)28-3/h4,13,15H,5-12,14,16H2,1-3H3
• InChIKey: YFVMPDVREHFAGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-{[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl}-1H-pyrazol-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(4-{[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl}pyrazol-1-yl)propanoate
• Synonyms: methyl 3-(4-{[2-(3-methyl-2-buten-1-yl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]methyl}-1H-pyrazol-1-yl)propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.602235
• LogD (pH = 7.4): 0.17157286
• Log P: 1.0046135
• Molar Refractivity: 120.7365 cm^3
• Polarizability: 42.0908 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.85
• LOG S: -3.61
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 8