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

• ChemBase ID: 462227
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCc2ncccc2)CC1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H23N3O3S/c1-23(21,22)18-10-8-15-13(12-18)5-6-16(20)19(15)11-7-14-4-2-3-9-17-14/h2-4,9,13,15H,5-8,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: ZUHCNNBGAIXVOU-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7813193
• LogD (pH = 7.4): -0.7379312
• Log P: -0.73734677
• Molar Refractivity: 86.8556 cm^3
• Polarizability: 34.78457 Å^3
• Polar Surface Area: 70.58 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: 0.62
• LOG S: -0.89
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3