[(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol

• ChemBase ID: 520377
• Molecular Formular: C17H25F3N4O
• Molecular Mass: 358.4018096
• Monoisotopic Mass: 358.1980461
• SMILES: c1(nc(C(F)(F)F)c2c(n1)CCCC2)N1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)c1nc2CCCCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C17H25F3N4O/c1-23(2)7-11-8-24(9-12(11)10-25)16-21-14-6-4-3-5-13(14)15(22-16)17(18,19)20/h11-12,25H,3-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: ZIILKGIZBSBBLZ-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydro-2-quinazolinyl]-3-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417328
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8490693
• LogD (pH = 7.4): 0.57357043
• Log P: 2.4806802
• Molar Refractivity: 91.6278 cm^3
• Polarizability: 33.4302 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -3.1
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5