2-methyl-6-[(1,2,3,4-tetrahydronaphthalen-2-yl)amino]heptan-2-ol

• ChemBase ID: 369332
• Molecular Formular: C18H29NO
• Molecular Mass: 275.42896
• Monoisotopic Mass: 275.22491455
• SMILES: c12c(CCC(C1)NC(CCCC(O)(C)C)C)cccc2
• Canonical SMILES: CC(NC1CCc2c(C1)cccc2)CCCC(O)(C)C
• InChI: InChI=1S/C18H29NO/c1-14(7-6-12-18(2,3)20)19-17-11-10-15-8-4-5-9-16(15)13-17/h4-5,8-9,14,17,19-20H,6-7,10-13H2,1-3H3
• InChIKey: CJSJGJXCOQSPIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[(1,2,3,4-tetrahydronaphthalen-2-yl)amino]heptan-2-ol
• IUPAC Traditional name: 2-methyl-6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)heptan-2-ol
• Synonyms: 2-methyl-6-(1,2,3,4-tetrahydro-2-naphthalenylamino)-2-heptanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.53074
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5739211
• LogD (pH = 7.4): 0.88904935
• Log P: 3.809996
• Molar Refractivity: 85.5209 cm^3
• Polarizability: 33.7276 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.17
• LOG S: -2.91
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6