2-[(adamantan-1-ylmethyl)(oxolan-3-ylmethyl)amino]ethan-1-ol

• ChemBase ID: 483688
• Molecular Formular: C18H31NO2
• Molecular Mass: 293.44424
• Monoisotopic Mass: 293.23547924
• SMILES: C12(CC3CC(C1)CC(C2)C3)CN(CC1COCC1)CCO
• Canonical SMILES: OCCN(CC12CC3CC(C2)CC(C1)C3)CC1COCC1
• InChI: InChI=1S/C18H31NO2/c20-3-2-19(11-14-1-4-21-12-14)13-18-8-15-5-16(9-18)7-17(6-15)10-18/h14-17,20H,1-13H2
• InChIKey: WMRTZFPBDGWJTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(adamantan-1-ylmethyl)(oxolan-3-ylmethyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(adamantan-1-ylmethyl)(oxolan-3-ylmethyl)amino]ethanol
• Synonyms: 2-[(1-adamantylmethyl)(tetrahydrofuran-3-ylmethyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5368106
• LogD (pH = 7.4): -0.883577
• Log P: 1.944732
• Molar Refractivity: 85.0586 cm^3
• Polarizability: 33.804295 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -2.64
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6