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

• ChemBase ID: 717526
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: [C@H]1([C@H](CN(C1)Cc1ccc(OC2CCCC2)cc1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C20H30N2O2/c23-20-15-21(14-19(20)22-11-3-4-12-22)13-16-7-9-18(10-8-16)24-17-5-1-2-6-17/h7-10,17,19-20,23H,1-6,11-15H2/t19-,20-/m0/s1
• InChIKey: GDRLBYCENYVTKL-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6432437
• LogD (pH = 7.4): 0.81027514
• Log P: 2.7940223
• Molar Refractivity: 96.7009 cm^3
• Polarizability: 38.27541 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -2.61
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5