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

• ChemBase ID: 531914
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc(nn1C)CC
• InChI: InChI=1S/C17H27N5O2/c1-3-13-10-15(20(2)19-13)17(24)21-8-6-14-12(11-21)4-5-16(23)22(14)9-7-18/h10,12,14H,3-9,11,18H2,1-2H3/t12-,14+/m0/s1
• InChIKey: DREZVNXWGKULQX-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7610042
• LogD (pH = 7.4): -2.5609772
• Log P: -0.82071304
• Molar Refractivity: 103.2413 cm^3
• Polarizability: 35.063778 Å^3
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.3
• LOG S: -1.83
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 4