(4aS,8aR)-6-[2-(2H-indazol-2-yl)acetyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 462819
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: [C@]12(CN(C(=O)Cn3nc4c(c3)cccc4)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: O=C(N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C18H22N4O3/c23-16(11-22-10-13-4-1-2-5-14(13)20-22)21-9-6-15-18(12-21,17(24)25)7-3-8-19-15/h1-2,4-5,10,15,19H,3,6-9,11-12H2,(H,24,25)/t15-,18+/m1/s1
• InChIKey: MGWKZQMIFOUUFZ-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[2-(2H-indazol-2-yl)acetyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-[2-(indazol-2-yl)acetyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-(2H-indazol-2-ylacetyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3208163
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8008386
• LogD (pH = 7.4): -1.7989796
• Log P: -1.7987252
• Molar Refractivity: 102.2421 cm^3
• Polarizability: 36.694397 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.82
• LOG S: -3.25
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3