[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanol

• ChemBase ID: 742644
• Molecular Formular: C18H27F3N4O
• Molecular Mass: 372.4283896
• Monoisotopic Mass: 372.21369616
• SMILES: N1(c2c(C(F)(F)F)cccn2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C18H27F3N4O/c1-23-6-3-7-24(9-8-23)10-14-11-25(12-15(14)13-26)17-16(18(19,20)21)4-2-5-22-17/h2,4-5,14-15,26H,3,6-13H2,1H3/t14-,15-/m1/s1
• InChIKey: XIRLIHNNSNWCJL-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417404
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5432746
• LogD (pH = 7.4): -0.7891702
• Log P: 1.2972485
• Molar Refractivity: 97.4032 cm^3
• Polarizability: 35.928364 Å^3
• Polar Surface Area: 42.84 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: 1.62
• LOG S: -2.29
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 5