(4aS,8aR)-1-(3-hydroxypropyl)-6-(thiophene-2-sulfonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 342284
• Molecular Formular: C15H22N2O4S2
• Molecular Mass: 358.47618
• Monoisotopic Mass: 358.10209919
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCCO)CC1)c1sccc1
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C15H22N2O4S2/c18-9-2-7-17-13-6-8-16(11-12(13)4-5-14(17)19)23(20,21)15-3-1-10-22-15/h1,3,10,12-13,18H,2,4-9,11H2/t12-,13+/m0/s1
• InChIKey: WTUWYUZYMSJHIS-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-hydroxypropyl)-6-(thiophene-2-sulfonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-hydroxypropyl)-6-(thiophene-2-sulfonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-(2-thienylsulfonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13181077
• LogD (pH = 7.4): -0.13181034
• Log P: -0.13181032
• Molar Refractivity: 87.7951 cm^3
• Polarizability: 35.02733 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -2.53
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4