[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[3-(propan-2-yloxy)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 412697
• Molecular Formular: C22H37N3O2
• Molecular Mass: 375.54808
• Monoisotopic Mass: 375.28857744
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1cc(OC(C)C)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1cccc(c1)OC(C)C
• InChI: InChI=1S/C22H37N3O2/c1-18(2)27-22-7-4-6-19(12-22)13-25-15-20(21(16-25)17-26)14-24-9-5-8-23(3)10-11-24/h4,6-7,12,18,20-21,26H,5,8-11,13-17H2,1-3H3/t20-,21-/m1/s1
• InChIKey: GKNXCNSUSKPELU-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[3-(propan-2-yloxy)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4S)-1-[(3-isopropoxyphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4S*)-1-(3-isopropoxybenzyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.8226695
• LogD (pH = 7.4): -1.9404095
• Log P: 1.4916794
• Molar Refractivity: 113.0176 cm^3
• Polarizability: 44.22256 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.63
• LOG S: -2.32
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 7