8-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 848138
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(Cn3nccc3)c(cc1)OC)CC2)C
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C20H26N4O3/c1-22-15-20(27-19(22)25)6-10-23(11-7-20)13-16-4-5-18(26-2)17(12-16)14-24-9-3-8-21-24/h3-5,8-9,12H,6-7,10-11,13-15H2,1-2H3
• InChIKey: QYFURMQNNWSXRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0763413
• LogD (pH = 7.4): 0.6976492
• Log P: 1.5345398
• Molar Refractivity: 113.8464 cm^3
• Polarizability: 39.55876 Å^3
• Polar Surface Area: 59.83 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: 1.47
• LOG S: -2.15
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 5