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

• ChemBase ID: 502854
• Molecular Formular: C16H22F2N2O2
• Molecular Mass: 312.3548864
• Monoisotopic Mass: 312.16493439
• SMILES: c1(c(c(ccc1OC)F)F)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: COc1ccc(c(c1CN1C[C@@H]([C@H](C1)O)N1CCCC1)F)F
• InChI: InChI=1S/C16H22F2N2O2/c1-22-15-5-4-12(17)16(18)11(15)8-19-9-13(14(21)10-19)20-6-2-3-7-20/h4-5,13-14,21H,2-3,6-10H2,1H3/t13-,14-/m0/s1
• InChIKey: YSZGKYBSCONJLB-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184989
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4650455
• LogD (pH = 7.4): 0.14358886
• Log P: 1.7247244
• Molar Refractivity: 80.7205 cm^3
• Polarizability: 31.009037 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -1.32
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4