(4aS,8aR)-1-(2-aminoethyl)-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 698695
• Molecular Formular: C15H24N6O2
• Molecular Mass: 320.39006
• Monoisotopic Mass: 320.19607404
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCn3ncnc3)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCn1cncn1
• InChI: InChI=1S/C15H24N6O2/c16-5-8-21-13-3-6-19(9-12(13)1-2-15(21)23)14(22)4-7-20-11-17-10-18-20/h10-13H,1-9,16H2/t12-,13+/m0/s1
• InChIKey: ZLLPYRCJAVEVGF-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.1421666
• LogD (pH = 7.4): -3.9419928
• Log P: -2.2017267
• Molar Refractivity: 96.8473 cm^3
• Polarizability: 32.737156 Å^3
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.52
• LOG S: -1.55
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 5