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

• ChemBase ID: 635872
• Molecular Formular: C14H22N6O2
• Molecular Mass: 306.36348
• Monoisotopic Mass: 306.18042397
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cn3ncnc3)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1cncn1
• InChI: InChI=1S/C14H22N6O2/c15-4-6-20-12-3-5-18(7-11(12)1-2-13(20)21)14(22)8-19-10-16-9-17-19/h9-12H,1-8,15H2/t11-,12+/m0/s1
• InChIKey: RAFZSTONUNAMNB-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.379141
• LogD (pH = 7.4): -4.179005
• Log P: -2.4387395
• Molar Refractivity: 92.1479 cm^3
• Polarizability: 30.90619 Å^3
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.69
• LOG S: -1.3
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 4