2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase ID: 646019
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: N1(CC(=O)N2c3c(cc(cc3)C)CCC2)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2CC(=O)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C19H26N2O2/c1-13-4-7-18-14(9-13)3-2-8-20(18)19(23)12-21-15-5-6-16(21)11-17(22)10-15/h4,7,9,15-17,22H,2-3,5-6,8,10-12H2,1H3/t15-,16+,17+
• InChIKey: JNUMTTWDQAKBNS-FVQHAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• Synonyms: (3-endo)-8-[2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.158897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26360038
• LogD (pH = 7.4): 1.4052165
• Log P: 1.8077905
• Molar Refractivity: 91.0234 cm^3
• Polarizability: 35.343174 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -3.29
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2