[9-(1H-imidazol-2-ylmethyl)-3-(oxane-4-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase ID: 416146
• Molecular Formular: C20H32N4O3
• Molecular Mass: 376.49308
• Monoisotopic Mass: 376.2474409
• SMILES: N1(C(=O)C2CCOCC2)CC(C2(CC1)CCN(Cc1ncc[nH]1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ncc[nH]1)C(=O)C1CCOCC1
• InChI: InChI=1S/C20H32N4O3/c25-15-17-13-24(19(26)16-1-11-27-12-2-16)10-5-20(17)3-8-23(9-4-20)14-18-21-6-7-22-18/h6-7,16-17,25H,1-5,8-15H2,(H,21,22)
• InChIKey: VZGPUJWVJPABHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [9-(1H-imidazol-2-ylmethyl)-3-(oxane-4-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC Traditional name: [9-(1H-imidazol-2-ylmethyl)-3-(oxane-4-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• Synonyms: [9-(1H-imidazol-2-ylmethyl)-3-(tetrahydro-2H-pyran-4-ylcarbonyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617799
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1717117
• LogD (pH = 7.4): -1.4008139
• Log P: -0.83237386
• Molar Refractivity: 103.8965 cm^3
• Polarizability: 40.327805 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.75
• LOG S: -2.61
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 4