(1R,5S,8R)-3-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase ID: 625130
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: N1(Cc2c(c(OC)ccc2)OCCN(C)C)C[C@H]2[C@H]([C@@H](C1)CC2)O
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CN1C[C@@H]2CC[C@H](C1)[C@@H]2O
• InChI: InChI=1S/C19H30N2O3/c1-20(2)9-10-24-19-16(5-4-6-17(19)23-3)13-21-11-14-7-8-15(12-21)18(14)22/h4-6,14-15,18,22H,7-13H2,1-3H3/t14-,15+,18+
• InChIKey: VQGIEGPABMPFDP-HWWDLCQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-3-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC Traditional name: (1R,5S,8R)-3-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-3-azabicyclo[3.2.1]octan-8-ol
• Synonyms: (8-syn)-3-{2-[2-(dimethylamino)ethoxy]-3-methoxybenzyl}-3-azabicyclo[3.2.1]octan-8-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 0.92
• LOG S: -1.42
• Polar Surface Area: 45.17 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.615686
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.1734076
• LogD (pH = 7.4): -0.69296443
• Log P: 1.4309254
• Molar Refractivity: 96.3011 cm^3
• Polarizability: 37.832756 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7