(4aS,8aR)-1-(2-aminoethyl)-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 467234
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: c1(noc2c1CCCC2)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)c1noc2c1CCCC2
• InChI: InChI=1S/C18H26N4O3/c19-8-10-22-14-7-9-21(11-12(14)5-6-16(22)23)18(24)17-13-3-1-2-4-15(13)25-20-17/h12,14H,1-11,19H2/t12-,14+/m0/s1
• InChIKey: VQCKDGVYUGOHDP-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9739335
• LogD (pH = 7.4): -1.7739996
• Log P: -0.03373667
• Molar Refractivity: 93.8257 cm^3
• Polarizability: 35.389355 Å^3
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.49
• LOG S: -2.62
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 3