(4aS,8aR)-6-(pyridine-2-carbonyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 457658
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ncccc3)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C20H23N3O2S/c24-19-7-6-15-14-22(20(25)17-5-1-2-10-21-17)11-9-18(15)23(19)12-8-16-4-3-13-26-16/h1-5,10,13,15,18H,6-9,11-12,14H2/t15-,18+/m0/s1
• InChIKey: HMLHXEXUKBTWIM-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(pyridine-2-carbonyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(pyridine-2-carbonyl)-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(pyridin-2-ylcarbonyl)-1-[2-(2-thienyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8906813
• LogD (pH = 7.4): 1.8906969
• Log P: 1.8906971
• Molar Refractivity: 101.1312 cm^3
• Polarizability: 38.697754 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.52
• LOG S: -3.19
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4