(1R,3S)-3-(2-aminoethoxy)-7-{[3-(cyclopentyloxy)phenyl]methyl}-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 493678
• Molecular Formular: C22H34N2O3
• Molecular Mass: 374.51696
• Monoisotopic Mass: 374.25694296
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(Cc1cc(OC3CCCC3)ccc1)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)Cc1cccc(c1)OC1CCCC1)O
• InChI: InChI=1S/C22H34N2O3/c23-10-13-26-21-15-20(25)22(21)8-11-24(12-9-22)16-17-4-3-7-19(14-17)27-18-5-1-2-6-18/h3-4,7,14,18,20-21,25H,1-2,5-6,8-13,15-16,23H2/t20-,21+/m1/s1
• InChIKey: ZMFAAMIDNPUWFY-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-aminoethoxy)-7-{[3-(cyclopentyloxy)phenyl]methyl}-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-aminoethoxy)-7-{[3-(cyclopentyloxy)phenyl]methyl}-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-[3-(cyclopentyloxy)benzyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681801
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.047594
• LogD (pH = 7.4): -1.3273014
• Log P: 1.8416748
• Molar Refractivity: 107.13 cm^3
• Polarizability: 42.644955 Å^3
• Polar Surface Area: 67.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.17
• LOG S: -2.78
• Polar Surface Area: 67.95 Å^2
• Rotatable Bonds: 7