(4aS,8aR)-6-(5-chloropyridin-2-yl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 830067
• Molecular Formular: C16H23ClN4O
• Molecular Mass: 322.83302
• Monoisotopic Mass: 322.15603906
• SMILES: N1([C@H]2[C@H](CN(c3ncc(cc3)Cl)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ccc(cn1)Cl
• InChI: InChI=1S/C16H23ClN4O/c1-18-7-9-21-14-6-8-20(11-12(14)2-5-16(21)22)15-4-3-13(17)10-19-15/h3-4,10,12,14,18H,2,5-9,11H2,1H3/t12-,14+/m0/s1
• InChIKey: VUUVVJMCLHWVRN-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9915438
• LogD (pH = 7.4): -0.9068413
• Log P: 1.2229813
• Molar Refractivity: 88.5348 cm^3
• Polarizability: 33.98756 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -2.85
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4