{3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase ID: 745890
• Molecular Formular: C21H33N5O2
• Molecular Mass: 387.51902
• Monoisotopic Mass: 387.26342532
• SMILES: c1(c([nH]nc1C)C)CN1CC(C2(CC1)CCN(Cc1onc(c1)C)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1onc(c1)C)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H33N5O2/c1-15-10-19(28-24-15)12-25-7-4-21(5-8-25)6-9-26(11-18(21)14-27)13-20-16(2)22-23-17(20)3/h10,18,27H,4-9,11-14H2,1-3H3,(H,22,23)
• InChIKey: MOYPDVPGMIPFJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC Traditional name: {3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• Synonyms: {3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-9-[(3-methylisoxazol-5-yl)methyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.89194
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.429638
• LogD (pH = 7.4): -2.1075332
• Log P: 0.34053487
• Molar Refractivity: 112.545 cm^3
• Polarizability: 42.312546 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.33
• LOG S: -1.3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5