[9-(1H-imidazol-2-ylmethyl)-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase ID: 415021
• Molecular Formular: C19H28N4OS
• Molecular Mass: 360.51682
• Monoisotopic Mass: 360.19838254
• SMILES: N1(CC(C2(CC1)CCN(Cc1ncc[nH]1)CC2)CO)Cc1cscc1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1[nH]ccn1)Cc1ccsc1
• InChI: InChI=1S/C19H28N4OS/c24-14-17-12-23(11-16-1-10-25-15-16)9-4-19(17)2-7-22(8-3-19)13-18-20-5-6-21-18/h1,5-6,10,15,17,24H,2-4,7-9,11-14H2,(H,20,21)
• InChIKey: NSNOKIUANUENQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [9-(1H-imidazol-2-ylmethyl)-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC Traditional name: [9-(1H-imidazol-2-ylmethyl)-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• Synonyms: [9-(1H-imidazol-2-ylmethyl)-3-(3-thienylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617928
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.296945
• LogD (pH = 7.4): -1.0608186
• Log P: 1.024641
• Molar Refractivity: 102.593 cm^3
• Polarizability: 39.69537 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.79
• LOG S: -1.5
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 5