(3S,4S)-1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(dimethylamino)pyrrolidin-3-ol

• ChemBase ID: 656096
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)Cc1c(OC2CCCC2)cccc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)Cc1ccccc1OC1CCCC1)C
• InChI: InChI=1S/C18H28N2O2/c1-19(2)16-12-20(13-17(16)21)11-14-7-3-6-10-18(14)22-15-8-4-5-9-15/h3,6-7,10,15-17,21H,4-5,8-9,11-13H2,1-2H3/t16-,17-/m0/s1
• InChIKey: SRBJAZHSUXFDEL-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(dimethylamino)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(dimethylamino)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[2-(cyclopentyloxy)benzyl]-4-(dimethylamino)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.18601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.836059
• LogD (pH = 7.4): 0.801554
• Log P: 2.3882248
• Molar Refractivity: 89.1599 cm^3
• Polarizability: 35.320656 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: 1.95
• LOG S: -2.08
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5