(1R,5S,8S)-8-methoxy-N-(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase ID: 470959
• Molecular Formular: C18H26N2O5
• Molecular Mass: 350.40944
• Monoisotopic Mass: 350.18417194
• SMILES: N1(C(=O)Nc2cc(c(c(c2)OC)OC)OC)C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C18H26N2O5/c1-22-14-7-13(8-15(23-2)17(14)25-4)19-18(21)20-9-11-5-6-12(10-20)16(11)24-3/h7-8,11-12,16H,5-6,9-10H2,1-4H3,(H,19,21)/t11-,12+,16+
• InChIKey: JTDOLAANSXMOEN-ATCWAGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-8-methoxy-N-(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC Traditional name: (1R,5S,8S)-8-methoxy-N-(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.2.1]octane-3-carboxamide
• Synonyms: (8-syn)-8-methoxy-N-(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.2.1]octane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.160559
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3078563
• LogD (pH = 7.4): 1.3078556
• Log P: 1.3078563
• Molar Refractivity: 94.2868 cm^3
• Polarizability: 36.07443 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.89
• LOG S: -3.37
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 5