[(3R,4R)-1-(5-chloro-2-methoxybenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 855570
• Molecular Formular: C18H27ClN2O4
• Molecular Mass: 370.87098
• Monoisotopic Mass: 370.16593503
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)OC)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(Cl)ccc1OC)C
• InChI: InChI=1S/C18H27ClN2O4/c1-20(6-7-24-2)9-13-10-21(11-14(13)12-22)18(23)16-8-15(19)4-5-17(16)25-3/h4-5,8,13-14,22H,6-7,9-12H2,1-3H3/t13-,14-/m1/s1
• InChIKey: NPEMTRUJITUODN-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(5-chloro-2-methoxybenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(5-chloro-2-methoxybenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• Synonyms: ((3R*,4R*)-1-(5-chloro-2-methoxybenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1
• Log P: -0.27
• LOG S: -2.98
• Polar Surface Area: 62.24 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.417324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.443344
• LogD (pH = 7.4): -0.8218213
• Log P: 0.724882
• Molar Refractivity: 99.1121 cm^3
• Polarizability: 38.111637 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 8