(4aS,8aR)-1-(2-aminoethyl)-6-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 469252
• Molecular Formular: C14H21N5O3
• Molecular Mass: 307.34824
• Monoisotopic Mass: 307.16443956
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCN)CC2)nonc1C
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1nonc1C
• InChI: InChI=1S/C14H21N5O3/c1-9-13(17-22-16-9)14(21)18-6-4-11-10(8-18)2-3-12(20)19(11)7-5-15/h10-11H,2-8,15H2,1H3/t10-,11+/m0/s1
• InChIKey: RYCVHHBHOXKEJI-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.8346114
• LogD (pH = 7.4): -3.6346774
• Log P: -1.8944145
• Molar Refractivity: 79.8321 cm^3
• Polarizability: 29.867123 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.41
• LOG S: -2.4
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 3