(4aS,8aR)-6-methanesulfonyl-1-[2-(5-methylfuran-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 672728
• Molecular Formular: C16H24N2O4S
• Molecular Mass: 340.43776
• Monoisotopic Mass: 340.14567826
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCc2oc(cc2)C)CC1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccc(o1)C)CCN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H24N2O4S/c1-12-3-5-14(22-12)7-10-18-15-8-9-17(23(2,20)21)11-13(15)4-6-16(18)19/h3,5,13,15H,4,6-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: ZCNCGDNHTWBDGJ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-methanesulfonyl-1-[2-(5-methylfuran-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-methanesulfonyl-1-[2-(5-methylfuran-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-[2-(5-methyl-2-furyl)ethyl]-6-(methylsulfonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.51839155
• LogD (pH = 7.4): -0.51839125
• Log P: -0.51839125
• Molar Refractivity: 87.2413 cm^3
• Polarizability: 34.346054 Å^3
• Polar Surface Area: 70.83 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: 1.74
• LOG S: -3.17
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 3