(3R,4R)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-ethylpiperidine-3,4-diol

• ChemBase ID: 511003
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: n1c(N2C[C@H]([C@@](CC2)(O)CC)O)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C17H28N4O2/c1-4-17(23)9-10-21(11-14(17)22)15-12-7-5-6-8-13(12)18-16(19-15)20(2)3/h14,22-23H,4-11H2,1-3H3/t14-,17-/m1/s1
• InChIKey: JESFZGMFOQKLGF-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-ethylpiperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-ethylpiperidine-3,4-diol
• Synonyms: (3R*,4R*)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-ethylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.383313
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7882156
• LogD (pH = 7.4): 2.088492
• Log P: 2.2961009
• Molar Refractivity: 92.881 cm^3
• Polarizability: 34.39432 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.98
• LOG S: -4.08
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 3