(4aS,8aR)-6-(1-methyl-1H-pyrazole-3-carbonyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 399511
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: c1(nn(cc1)C)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCc2sccc2)CC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C19H24N4O2S/c1-21-9-7-16(20-21)19(25)22-10-8-17-14(13-22)4-5-18(24)23(17)11-6-15-3-2-12-26-15/h2-3,7,9,12,14,17H,4-6,8,10-11,13H2,1H3/t14-,17+/m0/s1
• InChIKey: WAOGYBVONLDGFU-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(1-methyl-1H-pyrazole-3-carbonyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(1-methylpyrazole-3-carbonyl)-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-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): 1.5362281
• LogD (pH = 7.4): 1.5362296
• Log P: 1.5362296
• Molar Refractivity: 112.1915 cm^3
• Polarizability: 38.19589 Å^3
• Polar Surface Area: 58.44 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: 0.15
• LOG S: -3.35
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4