6-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-decahydro-2,7-naphthyridin-2-yl]-3-chloropyridine-2-carboxylic acid

• ChemBase ID: 513863
• Molecular Formular: C17H22ClN3O5
• Molecular Mass: 383.82668
• Monoisotopic Mass: 383.1247985
• SMILES: n1c(C(=O)O)c(ccc1N1C[C@H]2[C@](CCN(C2)C(=O)COC)(CC1)O)Cl
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)c1ccc(c(n1)C(=O)O)Cl)O
• InChI: InChI=1S/C17H22ClN3O5/c1-26-10-14(22)21-7-5-17(25)4-6-20(8-11(17)9-21)13-3-2-12(18)15(19-13)16(23)24/h2-3,11,25H,4-10H2,1H3,(H,23,24)/t11-,17-/m1/s1
• InChIKey: BAYOVNCBTNUJJR-PIGZYNQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-decahydro-2,7-naphthyridin-2-yl]-3-chloropyridine-2-carboxylic acid
• IUPAC Traditional name: 6-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-3-chloropyridine-2-carboxylic acid
• Synonyms: 3-chloro-6-[(4aR*,8aR*)-4a-hydroxy-7-(methoxyacetyl)octahydro-2,7-naphthyridin-2(1H)-yl]pyridine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2072209
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.3667407
• LogD (pH = 7.4): -2.8388896
• Log P: -0.9613035
• Molar Refractivity: 95.2782 cm^3
• Polarizability: 36.29953 Å^3
• Polar Surface Area: 103.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.23
• LOG S: -3.11
• Polar Surface Area: 103.2 Å^2
• Rotatable Bonds: 4