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

• ChemBase ID: 862922
• Molecular Formular: C14H27N3O3
• Molecular Mass: 285.38248
• Monoisotopic Mass: 285.20524174
• SMILES: N1([C@H]2[C@H](CN(CC2)C(CO)CO)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(CO)CO
• InChI: InChI=1S/C14H27N3O3/c1-15-5-7-17-13-4-6-16(12(9-18)10-19)8-11(13)2-3-14(17)20/h11-13,15,18-19H,2-10H2,1H3/t11-,13+/m0/s1
• InChIKey: ZRPZIKQSFQORCP-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.738326
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -8.1719
• LogD (pH = 7.4): -5.4137197
• Log P: -1.9694057
• Molar Refractivity: 77.3297 cm^3
• Polarizability: 30.579414 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.02
• LOG S: -2.58
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 6