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

• ChemBase ID: 342282
• Molecular Formular: C19H28F3N3O
• Molecular Mass: 371.4403296
• Monoisotopic Mass: 371.21844719
• SMILES: N1(Cc2c(c(c(cc2)F)F)F)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C19H28F3N3O/c1-23-5-2-6-24(8-7-23)10-15-11-25(12-16(15)13-26)9-14-3-4-17(20)19(22)18(14)21/h3-4,15-16,26H,2,5-13H2,1H3/t15-,16-/m1/s1
• InChIKey: MLFLMEUGWDDUIC-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4S*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2,3,4-trifluorobenzyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6084254
• LogD (pH = 7.4): -1.0301999
• Log P: 1.3040736
• Molar Refractivity: 98.0362 cm^3
• Polarizability: 37.044662 Å^3
• Polar Surface Area: 29.95 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: 0.85
• LOG S: -1.63
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 5