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

• ChemBase ID: 320083
• Molecular Formular: C17H28N2O3S
• Molecular Mass: 340.48082
• Monoisotopic Mass: 340.18206377
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCC2=CCCCC2)CC1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H28N2O3S/c1-23(21,22)18-11-10-16-15(13-18)7-8-17(20)19(16)12-9-14-5-3-2-4-6-14/h5,15-16H,2-4,6-13H2,1H3/t15-,16+/m0/s1
• InChIKey: DNRRLRZPPKTVOC-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5126862
• LogD (pH = 7.4): 0.5126866
• Log P: 0.51268667
• Molar Refractivity: 91.4957 cm^3
• Polarizability: 36.152355 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -4.12
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3