(4aS,8aR)-1-(2-aminoethyl)-6-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 464225
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H26N4O3/c20-8-10-22-15-7-9-21(13-14(15)5-6-18(22)24)11-12-23-16-3-1-2-4-17(16)26-19(23)25/h1-4,14-15H,5-13,20H2/t14-,15+/m0/s1
• InChIKey: YPRPOOWCXZWYQG-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.7453637
• LogD (pH = 7.4): -2.775857
• Log P: -0.057381295
• Molar Refractivity: 97.7114 cm^3
• Polarizability: 38.221478 Å^3
• Polar Surface Area: 79.11 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: 1.12
• LOG S: -2.77
• Polar Surface Area: 84.71 Å^2
• Rotatable Bonds: 5