2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 626787
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: c1(N2C[C@H]([C@@](CC2)(O)CC)O)nc2c(cc1C#N)CCCC2
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1nc2CCCCc2cc1C#N
• InChI: InChI=1S/C17H23N3O2/c1-2-17(22)7-8-20(11-15(17)21)16-13(10-18)9-12-5-3-4-6-14(12)19-16/h9,15,21-22H,2-8,11H2,1H3/t15-,17-/m1/s1
• InChIKey: PBDMWCCRSJPZMW-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2-[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.383287
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0654573
• LogD (pH = 7.4): 2.0711317
• Log P: 2.0712051
• Molar Refractivity: 85.4068 cm^3
• Polarizability: 32.29445 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.38
• LOG S: -3.7
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 2