4-[(4aS,8aR)-2-oxo-1-propyl-decahydro-1,6-naphthyridine-6-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase ID: 859172
• Molecular Formular: C17H28N2O4S
• Molecular Mass: 356.48022
• Monoisotopic Mass: 356.17697839
• SMILES: S1(=O)(=O)CCC(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCC)CC2)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H28N2O4S/c1-2-8-19-15-5-9-18(12-14(15)3-4-16(19)20)17(21)13-6-10-24(22,23)11-7-13/h13-15H,2-12H2,1H3/t14-,15+/m0/s1
• InChIKey: LUHIKMMYQSWCRD-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4aS,8aR)-2-oxo-1-propyl-decahydro-1,6-naphthyridine-6-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-[(4aS,8aR)-2-oxo-1-propyl-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-1λ^6-thiane-1,1-dione
• Synonyms: (4aS*,8aR*)-6-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.87847924
• LogD (pH = 7.4): -0.8784775
• Log P: -0.8784775
• Molar Refractivity: 91.9995 cm^3
• Polarizability: 36.508896 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.11
• LOG S: -3.2
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3