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

• ChemBase ID: 853860
• Molecular Formular: C15H24N2OS
• Molecular Mass: 280.42886
• Monoisotopic Mass: 280.1609344
• SMILES: C12(C(CNCC2)CO)CCN(Cc2sccc2)CC1
• Canonical SMILES: OCC1CNCCC21CCN(CC2)Cc1cccs1
• InChI: InChI=1S/C15H24N2OS/c18-12-13-10-16-6-3-15(13)4-7-17(8-5-15)11-14-2-1-9-19-14/h1-2,9,13,16,18H,3-8,10-12H2
• InChIKey: SBYHBEJYHMLQJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.414203
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.4324074
• LogD (pH = 7.4): -3.2497172
• Log P: 1.094863
• Molar Refractivity: 80.188 cm^3
• Polarizability: 31.447412 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.84
• LOG S: -0.95
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3