ethyl (4aS,8aR)-6-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase ID: 673089
• Molecular Formular: C17H22ClN3O4
• Molecular Mass: 367.82728
• Monoisotopic Mass: 367.12988388
• SMILES: c1(C(=O)N2C[C@]3(C(=O)OCC)[C@@H](CC2)NCCC3)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C17H22ClN3O4/c1-2-25-16(24)17-5-3-6-19-13(17)4-7-21(10-17)15(23)11-8-12(18)14(22)20-9-11/h8-9,13,19H,2-7,10H2,1H3,(H,20,22)/t13-,17+/m1/s1
• InChIKey: KWCYTFYEQGAHGT-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (4aS,8aR)-6-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC Traditional name: ethyl (4aS,8aR)-6-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-octahydro-1,6-naphthyridine-4a-carboxylate
• Synonyms: ethyl (4aS*,8aR*)-6-[(5-chloro-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.980014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0981717
• LogD (pH = 7.4): -1.8403624
• Log P: -0.58798045
• Molar Refractivity: 93.4714 cm^3
• Polarizability: 36.024162 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.06
• LOG S: -3.24
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 4