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

• ChemBase ID: 333732
• Molecular Formular: C16H23N3O2S
• Molecular Mass: 321.43772
• Monoisotopic Mass: 321.15109799
• SMILES: N1(C(=O)c2cscc2)C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cscc1
• InChI: InChI=1S/C16H23N3O2S/c1-17-6-8-19-14-4-7-18(10-12(14)2-3-15(19)20)16(21)13-5-9-22-11-13/h5,9,11-12,14,17H,2-4,6-8,10H2,1H3/t12-,14+/m0/s1
• InChIKey: LUEKKMDVNOVUOS-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.31
• LOG S: -3.12
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3

JChem

• LogD (pH = 5.5): -2.968175
• LogD (pH = 7.4): -1.916837
• Log P: 0.21254209
• Molar Refractivity: 87.1224 cm^3
• Polarizability: 33.38909 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1