{2-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}urea

• ChemBase ID: 340271
• Molecular Formular: C15H26N4O4
• Molecular Mass: 326.39134
• Monoisotopic Mass: 326.19540533
• SMILES: N1([C@H]2[C@H](CN(C(=O)CNC(=O)N)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CNC(=O)N
• InChI: InChI=1S/C15H26N4O4/c1-23-8-2-6-19-12-5-7-18(14(21)9-17-15(16)22)10-11(12)3-4-13(19)20/h11-12H,2-10H2,1H3,(H3,16,17,22)/t11-,12+/m0/s1
• InChIKey: KQSYJVHDNPDIMK-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethylurea
• Synonyms: N-{2-[(4aS*,8aR*)-1-(3-methoxypropyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]-2-oxoethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.896285
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.483516
• LogD (pH = 7.4): -2.4835155
• Log P: -2.4835155
• Molar Refractivity: 84.0108 cm^3
• Polarizability: 32.46333 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.25
• LOG S: -1.82
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 6