3-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 575350
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CCC2(CC1)CCNCC2)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C21H30N4O/c1-26-20-4-3-18(15-19(20)17-25-12-2-9-23-25)16-24-13-7-21(8-14-24)5-10-22-11-6-21/h2-4,9,12,15,22H,5-8,10-11,13-14,16-17H2,1H3
• InChIKey: MYLVAUOAJGBIID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9624379
• LogD (pH = 7.4): -1.7532791
• Log P: 2.2067926
• Molar Refractivity: 116.9758 cm^3
• Polarizability: 41.025772 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -2.37
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 5