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

• ChemBase ID: 819658
• Molecular Formular: C16H22ClN3O2S
• Molecular Mass: 355.88278
• Monoisotopic Mass: 355.11212564
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCN)CC2)c(ccs1)Cl
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1sccc1Cl
• InChI: InChI=1S/C16H22ClN3O2S/c17-12-5-9-23-15(12)16(22)19-8-4-13-11(10-19)2-3-14(21)20(13)7-1-6-18/h5,9,11,13H,1-4,6-8,10,18H2/t11-,13+/m0/s1
• InChIKey: GHSRXWHZUJKWJR-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-aminopropyl)-6-(3-chlorothiophene-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-aminopropyl)-6-(3-chlorothiophene-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-aminopropyl)-6-[(3-chloro-2-thienyl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4321141
• LogD (pH = 7.4): -1.7078042
• Log P: 0.5764055
• Molar Refractivity: 91.8021 cm^3
• Polarizability: 35.336926 Å^3
• Polar Surface Area: 66.64 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: 1.66
• LOG S: -3.21
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4