ethyl (4aS,8aR)-6-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase ID: 782834
• Molecular Formular: C14H22N6O3
• Molecular Mass: 322.36288
• Monoisotopic Mass: 322.17533859
• SMILES: [C@]12(CN(C(=O)Cn3nnnc3)CC[C@H]1NCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C14H22N6O3/c1-2-23-13(22)14-5-3-6-15-11(14)4-7-19(9-14)12(21)8-20-10-16-17-18-20/h10-11,15H,2-9H2,1H3/t11-,14+/m1/s1
• InChIKey: YCNDUFIFJZHRRO-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (4aS,8aR)-6-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC Traditional name: ethyl (4aS,8aR)-6-[2-(1,2,3,4-tetrazol-1-yl)acetyl]-octahydro-1,6-naphthyridine-4a-carboxylate
• Synonyms: ethyl (4aS*,8aR*)-6-(1H-tetrazol-1-ylacetyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.388946
• LogD (pH = 7.4): -3.156003
• Log P: -1.2480317
• Molar Refractivity: 94.2548 cm^3
• Polarizability: 31.496132 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.41
• LOG S: -1.9
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 5