(4aS,8aR)-1-(3-hydroxypropyl)-6-(thiophene-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 711482
• Molecular Formular: C16H22N2O3S
• Molecular Mass: 322.42248
• Monoisotopic Mass: 322.13511357
• SMILES: N1(C(=O)c2cscc2)C[C@H]2[C@H](N(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cscc1
• InChI: InChI=1S/C16H22N2O3S/c19-8-1-6-18-14-4-7-17(10-12(14)2-3-15(18)20)16(21)13-5-9-22-11-13/h5,9,11-12,14,19H,1-4,6-8,10H2/t12-,14+/m0/s1
• InChIKey: GTNOQPNFEGUXJF-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.053197306
• LogD (pH = 7.4): -0.053196784
• Log P: -0.053196777
• Molar Refractivity: 85.5557 cm^3
• Polarizability: 32.515457 Å^3
• Polar Surface Area: 60.85 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: 0.24
• LOG S: -3.07
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4