[(3R,4R)-1-{[5-chloro-3-methoxy-2-(propan-2-yloxy)phenyl]methyl}-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 434124
• Molecular Formular: C19H31ClN2O3
• Molecular Mass: 370.91404
• Monoisotopic Mass: 370.20232054
• SMILES: c1(c(c(cc(c1)Cl)OC)OC(C)C)CN1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1cc(Cl)cc(c1OC(C)C)OC
• InChI: InChI=1S/C19H31ClN2O3/c1-13(2)25-19-14(6-17(20)7-18(19)24-5)9-22-10-15(8-21(3)4)16(11-22)12-23/h6-7,13,15-16,23H,8-12H2,1-5H3/t15-,16-/m1/s1
• InChIKey: FMYHBWSKGSVNFW-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-{[5-chloro-3-methoxy-2-(propan-2-yloxy)phenyl]methyl}-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-[(5-chloro-2-isopropoxy-3-methoxyphenyl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-1-(5-chloro-2-isopropoxy-3-methoxybenzyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.159802
• LogD (pH = 7.4): -0.20092358
• Log P: 2.0309737
• Molar Refractivity: 103.3701 cm^3
• Polarizability: 40.42624 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.41
• LOG S: -2.95
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8