[(3R,4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 585713
• Molecular Formular: C20H32FN3O2
• Molecular Mass: 365.4853832
• Monoisotopic Mass: 365.2478555
• SMILES: N1(Cc2c(ccc(c2)OC)F)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C20H32FN3O2/c1-22-6-3-7-23(9-8-22)12-17-13-24(14-18(17)15-25)11-16-10-19(26-2)4-5-20(16)21/h4-5,10,17-18,25H,3,6-9,11-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: KGGDDQSTIAYEBC-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4S*)-1-(2-fluoro-5-methoxybenzyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.41818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.8401413
• LogD (pH = 7.4): -1.8917015
• Log P: 0.86099845
• Molar Refractivity: 104.0666 cm^3
• Polarizability: 40.176105 Å^3
• Polar Surface Area: 39.18 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 0.88
• LOG S: -1.61
• Polar Surface Area: 39.18 Å^2