(4aS,8aR)-6-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 623005
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: c1(ncnn1CC)CN1C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ncnn1CC
• InChI: InChI=1S/C17H29N5O2/c1-3-22-16(18-13-19-22)12-20-9-7-15-14(11-20)5-6-17(23)21(15)8-4-10-24-2/h13-15H,3-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: DLAJBJGQCZQZEP-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8071662
• LogD (pH = 7.4): -0.4996446
• Log P: -0.37579307
• Molar Refractivity: 105.0251 cm^3
• Polarizability: 35.78662 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.49
• LOG S: -2.06
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7