(1S,6R)-3-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 552615
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N1(C(=O)CCN2C(=O)C[C@@H]3N[C@H](C2)CC3)c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C19H25N3O2/c23-18(22-10-3-5-14-4-1-2-6-17(14)22)9-11-21-13-16-8-7-15(20-16)12-19(21)24/h1-2,4,6,15-16,20H,3,5,7-13H2/t15-,16+/m1/s1
• InChIKey: JBLSVWCUHREOMJ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-3-[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.570658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2113578
• LogD (pH = 7.4): -1.6180345
• Log P: 1.0141549
• Molar Refractivity: 92.0932 cm^3
• Polarizability: 36.01089 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -3.3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3