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

• ChemBase ID: 356527
• Molecular Formular: C15H23N3O3S2
• Molecular Mass: 357.49142
• Monoisotopic Mass: 357.11808361
• SMILES: S(=O)(=O)(c1scc(c1)C)N1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)S(=O)(=O)c1scc(c1)C
• InChI: InChI=1S/C15H23N3O3S2/c1-11-8-15(22-10-11)23(20,21)17-6-4-13-12(9-17)2-3-14(19)18(13)7-5-16/h8,10,12-13H,2-7,9,16H2,1H3/t12-,13+/m0/s1
• InChIKey: WIMRYANFBIJLIO-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-[(4-methylthiophen-2-yl)sulfonyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-(4-methylthiophen-2-ylsulfonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(4-methyl-2-thienyl)sulfonyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7254274
• LogD (pH = 7.4): -1.5254934
• Log P: 0.21476953
• Molar Refractivity: 89.6284 cm^3
• Polarizability: 35.809216 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -2.78
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3