(1R,5S,8R)-3-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase ID: 609092
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C)Cc1c(OCCn2cncc2)cccc1
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1OCCn1cncc1)C
• InChI: InChI=1S/C21H30N4O/c1-23(2)21-18-7-8-19(21)15-25(14-18)13-17-5-3-4-6-20(17)26-12-11-24-10-9-22-16-24/h3-6,9-10,16,18-19,21H,7-8,11-15H2,1-2H3/t18-,19+,21+
• InChIKey: RPRGFOLSXIWXFU-KXTWHKPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-3-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC Traditional name: (1R,5S,8R)-3-({2-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• Synonyms: (8-syn)-3-{2-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.4080265
• LogD (pH = 7.4): -0.97465295
• Log P: 2.1856256
• Molar Refractivity: 105.4861 cm^3
• Polarizability: 41.034027 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.0
• LOG S: -2.48
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 7