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

• ChemBase ID: 600799
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: [C@H]1([C@H](CN(C1)Cc1cc(OC2CCCC2)ccc1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C20H30N2O3/c23-20-15-21(14-19(20)22-8-10-24-11-9-22)13-16-4-3-7-18(12-16)25-17-5-1-2-6-17/h3-4,7,12,17,19-20,23H,1-2,5-6,8-11,13-15H2/t19-,20-/m0/s1
• InChIKey: SWNDOGAYTYPCHO-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[3-(cyclopentyloxy)phenyl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{[3-(cyclopentyloxy)phenyl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[3-(cyclopentyloxy)benzyl]-4-(4-morpholinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184692
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.56016856
• LogD (pH = 7.4): 1.215534
• Log P: 2.1697245
• Molar Refractivity: 98.2344 cm^3
• Polarizability: 38.960285 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.01
• LOG S: -1.51
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 5