(4aS,8aR)-6-[(4-methylpiperazin-1-yl)sulfonyl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 701700
• Molecular Formular: C16H30N4O3S
• Molecular Mass: 358.4994
• Monoisotopic Mass: 358.20386184
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1)N1CCN(CC1)C
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)S(=O)(=O)N1CCN(CC1)C
• InChI: InChI=1S/C16H30N4O3S/c1-3-7-20-15-6-8-19(13-14(15)4-5-16(20)21)24(22,23)18-11-9-17(2)10-12-18/h14-15H,3-13H2,1-2H3/t14-,15+/m0/s1
• InChIKey: LCLYPYKANIXGHZ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[(4-methylpiperazin-1-yl)sulfonyl]-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(4-methylpiperazin-1-ylsulfonyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[(4-methylpiperazin-1-yl)sulfonyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.0263085
• LogD (pH = 7.4): -0.9165362
• Log P: -0.8448844
• Molar Refractivity: 94.1135 cm^3
• Polarizability: 37.621788 Å^3
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.63
• LOG S: -2.59
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 2