(4aS,8aR)-6-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-1-butyl-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 320594
• Molecular Formular: C17H28N6O2
• Molecular Mass: 348.44322
• Monoisotopic Mass: 348.22737417
• SMILES: c1(nnn(c1)CCN)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCC)CC1
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1nnn(c1)CCN
• InChI: InChI=1S/C17H28N6O2/c1-2-3-8-23-15-6-9-21(11-13(15)4-5-16(23)24)17(25)14-12-22(10-7-18)20-19-14/h12-13,15H,2-11,18H2,1H3/t13-,15+/m0/s1
• InChIKey: ULUHOSIIEQGDMB-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-1-butyl-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-[1-(2-aminoethyl)-1,2,3-triazole-4-carbonyl]-1-butyl-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-butyloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2437432
• LogD (pH = 7.4): -2.415998
• Log P: -0.24374671
• Molar Refractivity: 106.004 cm^3
• Polarizability: 36.130245 Å^3
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.05
• LOG S: -2.15
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 6