[(3R,4R)-1-{[3-(cyclopentyloxy)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 731915
• Molecular Formular: C22H34N2O2
• Molecular Mass: 358.51756
• Monoisotopic Mass: 358.26202834
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1cc(OC2CCCC2)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C22H34N2O2/c25-17-20-16-24(15-19(20)14-23-10-3-4-11-23)13-18-6-5-9-22(12-18)26-21-7-1-2-8-21/h5-6,9,12,19-21,25H,1-4,7-8,10-11,13-17H2/t19-,20-/m1/s1
• InChIKey: ZIOITRRWNFYUEW-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-{[3-(cyclopentyloxy)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-{[3-(cyclopentyloxy)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-[3-(cyclopentyloxy)benzyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7679057
• LogD (pH = 7.4): -0.36754856
• Log P: 2.5717165
• Molar Refractivity: 106.8889 cm^3
• Polarizability: 41.964012 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -3.21
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7