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

• ChemBase ID: 340418
• Molecular Formular: C20H31N5OS
• Molecular Mass: 389.55804
• Monoisotopic Mass: 389.22493164
• SMILES: c1(c(nn(c1)C)C)CN1CCC2(C(CN(Cc3ncsc3)CC2)CO)CC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1cn(nc1C)C)Cc1cscn1
• InChI: InChI=1S/C20H31N5OS/c1-16-17(9-23(2)22-16)10-24-6-3-20(4-7-24)5-8-25(11-18(20)13-26)12-19-14-27-15-21-19/h9,14-15,18,26H,3-8,10-13H2,1-2H3
• InChIKey: UDQQTKZMKRAQME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC Traditional name: {9-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• Synonyms: [9-[(1,3-dimethyl-1H-pyrazol-4-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): -4.2987976
• LogD (pH = 7.4): -0.9015406
• Log P: 0.5889976
• Molar Refractivity: 121.3865 cm^3
• Polarizability: 42.34009 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.38
• LOG S: -0.71
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 5