(2S)-2-[(1,1-diphenylpropan-2-yl)amino]-3-methylbutan-1-ol

• ChemBase ID: 470389
• Molecular Formular: C20H27NO
• Molecular Mass: 297.43448
• Monoisotopic Mass: 297.20926449
• SMILES: N(C(C(c1ccccc1)c1ccccc1)C)[C@@H](C(C)C)CO
• Canonical SMILES: OC[C@H](C(C)C)NC(C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C20H27NO/c1-15(2)19(14-22)21-16(3)20(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,15-16,19-22H,14H2,1-3H3/t16?,19-/m1/s1
• InChIKey: MNHMDRWOBPCGNS-LRTDYKAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(1,1-diphenylpropan-2-yl)amino]-3-methylbutan-1-ol
• IUPAC Traditional name: (2S)-2-[(1,1-diphenylpropan-2-yl)amino]-3-methylbutan-1-ol
• Synonyms: (2S)-3-methyl-2-[(1-methyl-2,2-diphenylethyl)amino]-1-butanol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.112259
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1236556
• LogD (pH = 7.4): 1.7090825
• Log P: 4.349576
• Molar Refractivity: 92.7531 cm^3
• Polarizability: 36.79684 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 2
• Log P: 4.09
• LOG S: -3.85