(3S,4S)-1-[(2,6-dichloro-3-hydroxyphenyl)methyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 330218
• Molecular Formular: C15H20Cl2N2O2
• Molecular Mass: 331.2375
• Monoisotopic Mass: 330.09018325
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C15H20Cl2N2O2/c16-11-3-4-13(20)15(17)10(11)7-18-8-12(14(21)9-18)19-5-1-2-6-19/h3-4,12,14,20-21H,1-2,5-9H2/t12-,14-/m0/s1
• InChIKey: OGKLVLMVQGNYIB-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(2,6-dichloro-3-hydroxyphenyl)methyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(2,6-dichloro-3-hydroxyphenyl)methyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3'S*,4'S*)-1'-(2,6-dichloro-3-hydroxybenzyl)-1,3'-bipyrrolidin-4'-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.366031
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.43698043
• LogD (pH = 7.4): 1.0146924
• Log P: 1.1873348
• Molar Refractivity: 85.415 cm^3
• Polarizability: 33.511406 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.72
• LOG S: -1.5
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 3