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

• ChemBase ID: 372689
• Molecular Formular: C21H35N3O
• Molecular Mass: 345.5221
• Monoisotopic Mass: 345.27801276
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1c(CC)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccccc1CC
• InChI: InChI=1S/C21H35N3O/c1-3-18-7-4-5-8-19(18)13-24-15-20(21(16-24)17-25)14-23-10-6-9-22(2)11-12-23/h4-5,7-8,20-21,25H,3,6,9-17H2,1-2H3/t20-,21-/m1/s1
• InChIKey: XUBYHNJNKQBFJJ-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.7794914
• LogD (pH = 7.4): -2.2131324
• Log P: 1.8339578
• Molar Refractivity: 107.0292 cm^3
• Polarizability: 41.647118 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -2.27
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6