(4aS,8aR)-6-(3,5-dichloropyridin-2-yl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 520738
• Molecular Formular: C16H22Cl2N4O
• Molecular Mass: 357.27808
• Monoisotopic Mass: 356.1170667
• SMILES: N1([C@H]2[C@H](CN(c3ncc(cc3Cl)Cl)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncc(cc1Cl)Cl
• InChI: InChI=1S/C16H22Cl2N4O/c1-19-5-7-22-14-4-6-21(10-11(14)2-3-15(22)23)16-13(18)8-12(17)9-20-16/h8-9,11,14,19H,2-7,10H2,1H3/t11-,14+/m0/s1
• InChIKey: GDEKXPDRJXGEMK-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(3,5-dichloropyridin-2-yl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(3,5-dichloropyridin-2-yl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(3,5-dichloropyridin-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): -1.3543682
• LogD (pH = 7.4): -0.30236158
• Log P: 1.827026
• Molar Refractivity: 93.3396 cm^3
• Polarizability: 35.917923 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: 2.73
• LOG S: -4.14
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4