(3S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 536545
• Molecular Formular: C17H26N2O
• Molecular Mass: 274.40114
• Monoisotopic Mass: 274.20451346
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCC1)Cc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)CN1C[C@@H]([C@H](C1)O)N1CCCC1)C
• InChI: InChI=1S/C17H26N2O/c1-13-5-6-14(2)15(9-13)10-18-11-16(17(20)12-18)19-7-3-4-8-19/h5-6,9,16-17,20H,3-4,7-8,10-12H2,1-2H3/t16-,17-/m0/s1
• InChIKey: LRVHMYWFVVYTMC-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3'S*,4'S*)-1'-(2,5-dimethylbenzyl)-1,3'-bipyrrolidin-4'-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0198808
• LogD (pH = 7.4): 0.45491073
• Log P: 2.6238346
• Molar Refractivity: 83.9069 cm^3
• Polarizability: 32.66312 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -1.78
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3