(2S)-2-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}amino)-3,3-dimethylbutan-1-ol

• ChemBase ID: 854900
• Molecular Formular: C17H29NO2
• Molecular Mass: 279.41766
• Monoisotopic Mass: 279.21982917
• SMILES: c1(c(c(cc(c1CO)C)C)CN[C@@H](C(C)(C)C)CO)C
• Canonical SMILES: OC[C@H](C(C)(C)C)NCc1c(C)cc(c(c1C)CO)C
• InChI: InChI=1S/C17H29NO2/c1-11-7-12(2)15(9-19)13(3)14(11)8-18-16(10-20)17(4,5)6/h7,16,18-20H,8-10H2,1-6H3/t16-/m1/s1
• InChIKey: KBILZPABZFPOPL-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}amino)-3,3-dimethylbutan-1-ol
• IUPAC Traditional name: (2S)-2-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}amino)-3,3-dimethylbutan-1-ol
• Synonyms: (2S)-2-{[3-(hydroxymethyl)-2,4,6-trimethylbenzyl]amino}-3,3-dimethyl-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.78371
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.10981487
• LogD (pH = 7.4): 1.1238693
• Log P: 3.296478
• Molar Refractivity: 85.3503 cm^3
• Polarizability: 33.12139 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.86
• LOG S: -2.67
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6