(1R,5S,8S)-3-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase ID: 846507
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)O)Cc1ccc(cc1)OCCN1CCOCC1
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OCCN1CCOCC1
• InChI: InChI=1S/C20H30N2O3/c23-20-17-3-4-18(20)15-22(14-17)13-16-1-5-19(6-2-16)25-12-9-21-7-10-24-11-8-21/h1-2,5-6,17-18,20,23H,3-4,7-15H2/t17-,18+,20+
• InChIKey: BZTIQVKOXJXYNA-RUYXUALKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-3-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC Traditional name: (1R,5S,8S)-3-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3-azabicyclo[3.2.1]octan-8-ol
• Synonyms: (8-syn)-3-[4-(2-morpholin-4-ylethoxy)benzyl]-3-azabicyclo[3.2.1]octan-8-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.6
• LOG S: -1.23
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -2.9132817
• LogD (pH = 7.4): -0.1282577
• Log P: 1.3700962
• Molar Refractivity: 98.9124 cm^3
• Polarizability: 38.96037 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.615687
• H Acceptors: 5
• H Donor: 1