(3S,4S)-1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 443860
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: [C@H]1([C@H](CN(C1)Cc1cc(c(cc1)OCC)CO)O)N1CCCC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C18H28N2O3/c1-2-23-18-6-5-14(9-15(18)13-21)10-19-11-16(17(22)12-19)20-7-3-4-8-20/h5-6,9,16-17,21-22H,2-4,7-8,10-13H2,1H3/t16-,17-/m0/s1
• InChIKey: MXEWDGZSIGWBSD-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3'S*,4'S*)-1'-[4-ethoxy-3-(hydroxymethyl)benzyl]-1,3'-bipyrrolidin-4'-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.062955
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3689485
• LogD (pH = 7.4): -0.91813457
• Log P: 1.0287787
• Molar Refractivity: 91.8522 cm^3
• Polarizability: 35.92657 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.2
• LOG S: -0.7
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 6