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

• ChemBase ID: 383232
• Molecular Formular: C19H28N4O2S
• Molecular Mass: 376.51622
• Monoisotopic Mass: 376.19329716
• SMILES: c1(onc(c1)C)CN1CCC2(C(CN(Cc3ncsc3)CC2)CO)CC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1onc(c1)C)Cc1cscn1
• InChI: InChI=1S/C19H28N4O2S/c1-15-8-18(25-21-15)11-22-5-2-19(3-6-22)4-7-23(9-16(19)12-24)10-17-13-26-14-20-17/h8,13-14,16,24H,2-7,9-12H2,1H3
• InChIKey: MOHVSMMLDXYSEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.413726
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.144876
• LogD (pH = 7.4): -0.8548177
• Log P: 0.44568405
• Molar Refractivity: 103.8026 cm^3
• Polarizability: 39.771263 Å^3
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.47
• LOG S: -0.54
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 5