methyl 1-methoxy-2-oxo-8-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 430509
• Molecular Formular: C21H26N4O4
• Molecular Mass: 398.45554
• Monoisotopic Mass: 398.19540533
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(Cc1c(n[nH]c1)c1ccccc1)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)Cc1c[nH]nc1c1ccccc1)C(=O)OC
• InChI: InChI=1S/C21H26N4O4/c1-28-20(27)17-12-18(26)25(29-2)21(17)8-10-24(11-9-21)14-16-13-22-23-19(16)15-6-4-3-5-7-15/h3-7,13,17H,8-12,14H2,1-2H3,(H,22,23)
• InChIKey: OKCOXORDDAEAHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methoxy-2-oxo-8-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 1-methoxy-2-oxo-8-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 1-methoxy-2-oxo-8-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.47544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4911704
• LogD (pH = 7.4): 0.26951873
• Log P: 1.3320234
• Molar Refractivity: 107.7647 cm^3
• Polarizability: 42.91664 Å^3
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.18
• LOG S: -3.11
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 6